4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

C105H114Cl4F13N9O14 — CID 158898317

IUPAC4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(N(C)C)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(OC(F)(F)F)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cccc(C(F)(F)F)c1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cccc(OC(F)(F)F)c1)CC2
InChIInChI=1S/C27H33ClFN3O3.2C26H27ClF4N2O4.C26H27ClF4N2O3/c1-18-15-26(31-24(33)17-35-21-8-9-22(28)23(29)14-21)10-12-27(18,13-11-26)25(34)30-16-19-4-6-20(7-5-19)32(2)3;1-16-13-24(33-22(34)15-36-19-6-7-20(27)21(28)12-19)8-10-25(16,11-9-24)23(35)32-14-17-2-4-18(5-3-17)37-26(29,30)31;1-16-13-24(33-22(34)15-36-18-5-6-20(27)21(28)12-18)7-9-25(16,10-8-24)23(35)32-14-17-3-2-4-19(11-17)37-26(29,30)31;1-16-13-24(33-22(34)15-36-19-5-6-20(27)21(28)12-19)7-9-25(16,10-8-24)23(35)32-14-17-3-2-4-18(11-17)26(29,30)31/h4-9,14,18H,10-13,15-17H2,1-3H3,(H,30,34)(H,31,33);2-7,12,16H,8-11,13-15H2,1H3,(H,32,35)(H,33,34);2-6,11-12,16H,7-10,13-15H2,1H3,(H,32,35)(H,33,34);2-6,11-12,16H,7-10,13-15H2,1H3,(H,32,35)(H,33,34)
InChIKeyJFCQEBKVFFLKOH-UHFFFAOYSA-N
MW2114.90 g/mol
LogP21.40
Rot. Bonds31

About 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 158898317) has the molecular formula C105H114Cl4F13N9O14 and a molecular weight of 2114.90 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID158898317
Molecular FormulaC105H114Cl4F13N9O14
Molecular Weight2114.90 g/mol
Exact Mass2111.70
IUPAC Name4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(N(C)C)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(OC(F)(F)F)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cccc(C(F)(F)F)c1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cccc(OC(F)(F)F)c1)CC2
InChIInChI=1S/C27H33ClFN3O3.2C26H27ClF4N2O4.C26H27ClF4N2O3/c1-18-15-26(31-24(33)17-35-21-8-9-22(28)23(29)14-21)10-12-27(18,13-11-26)25(34)30-16-19-4-6-20(7-5-19)32(2)3;1-16-13-24(33-22(34)15-36-19-6-7-20(27)21(28)12-19)8-10-25(16,11-9-24)23(35)32-14-17-2-4-18(5-3-17)37-26(29,30)31;1-16-13-24(33-22(34)15-36-18-5-6-20(27)21(28)12-18)7-9-25(16,10-8-24)23(35)32-14-17-3-2-4-19(11-17)37-26(29,30)31;1-16-13-24(33-22(34)15-36-19-5-6-20(27)21(28)12-19)7-9-25(16,10-8-24)23(35)32-14-17-3-2-4-18(11-17)26(29,30)31/h4-9,14,18H,10-13,15-17H2,1-3H3,(H,30,34)(H,31,33);2-7,12,16H,8-11,13-15H2,1H3,(H,32,35)(H,33,34);2-6,11-12,16H,7-10,13-15H2,1H3,(H,32,35)(H,33,34);2-6,11-12,16H,7-10,13-15H2,1H3,(H,32,35)(H,33,34)
InChIKeyJFCQEBKVFFLKOH-UHFFFAOYSA-N
XLogP21.40
TPSA291.42 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds31
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.90
LogP ≤ 521.40
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 159637387
N-[(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 155092860
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 158023638
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-fluorophenyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 155092501
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 155092504
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 158128750
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethoxy)phenyl]methyl]pentanamide
CID 138736340
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[2-(4-chloro-3-fluorophenyl)-2-oxoethyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 142586043
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-2-[3-fluoro-4-(trifluoromethoxy)phenoxy]acetamide
CID 142585670
5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-N-[[3-(trifluoromethyl)phenyl]methyl]pentanamide
CID 138736159
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[4-(trifluoromethoxy)phenyl]-2-oxabicyclo[2.2.2]octane-1-carboxamide
CID 142586045

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide (CID 158898317) is 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(N(C)C)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(OC(F)(F)F)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cccc(C(F)(F)F)c1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1cccc(OC(F)(F)F)c1)CC2.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is JFCQEBKVFFLKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClFN3O3.2C26H27ClF4N2O4.C26H27ClF4N2O3/c1-18-15-26(31-24(33)17-35-21-8-9-22(28)23(29)14-21)10-12-27(18,13-11-26)25(34)30-16-19-4-6-20(7-5-19)32(2)3;1-16-13-24(33-22(34)15-36-19-6-7-20(27)21(28)12-19)8-10-25(16,11-9-24)23(35)32-14-17-2-4-18(5-3-17)37-26(29,30)31;1-16-13-24(33-22(34)15-36-18-5-6-20(27)21(28)12-18)7-9-25(16,10-8-24)23(35)32-14-17-3-2-4-19(11-17)37-26(29,30)31;1-16-13-24(33-22(34)15-36-19-5-6-20(27)21(28)12-19)7-9-25(16,10-8-24)23(35)32-14-17-3-2-4-18(11-17)26(29,30)31/h4-9,14,18H,10-13,15-17H2,1-3H3,(H,30,34)(H,31,33);2-7,12,16H,8-11,13-15H2,1H3,(H,32,35)(H,33,34);2-6,11-12,16H,7-10,13-15H2,1H3,(H,32,35)(H,33,34);2-6,11-12,16H,7-10,13-15H2,1H3,(H,32,35)(H,33,34).
What are the key properties of 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide?
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 2114.90 g/mol, XLogP of 21.40, 31 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[4-(dimethylamino)phenyl]methyl]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 158898317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).