N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide

C105H122Cl4F6N10O13 — CID 158770642

IUPACN-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC(NC(=O)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C)c1cccnc1.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(C)(C)C)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccccn1)CC2.Cc1cc(OCC(=O)NC23CCC(C(=O)NCCc4ccc(C(F)(F)F)cc4)(CC2)C(O)C3)ccc1Cl
InChIInChI=1S/C29H36ClFN2O3.C27H30ClF3N2O4.C25H29ClFN3O3.C24H27ClFN3O3/c1-19-16-28(33-25(34)18-36-22-9-10-23(30)24(31)15-22)11-13-29(19,14-12-28)26(35)32-17-20-5-7-21(8-6-20)27(2,3)4;1-17-14-20(6-7-21(17)28)37-16-23(35)33-25-9-11-26(12-10-25,22(34)15-25)24(36)32-13-8-18-2-4-19(5-3-18)27(29,30)31;1-16-13-24(30-22(31)15-33-19-5-6-20(26)21(27)12-19)7-9-25(16,10-8-24)23(32)29-17(2)18-4-3-11-28-14-18;1-16-13-23(29-21(30)15-32-18-5-6-19(25)20(26)12-18)7-9-24(16,10-8-23)22(31)28-14-17-4-2-3-11-27-17/h5-10,15,19H,11-14,16-18H2,1-4H3,(H,32,35)(H,33,34);2-7,14,22,34H,8-13,15-16H2,1H3,(H,32,36)(H,33,35);3-6,11-12,14,16-17H,7-10,13,15H2,1-2H3,(H,29,32)(H,30,31);2-6,11-12,16H,7-10,13-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyIPUXQBMXHZHSJY-UHFFFAOYSA-N
MW1987.99 g/mol
LogP19.12
Rot. Bonds29

About N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide

N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide (PubChem CID 158770642) has the molecular formula C105H122Cl4F6N10O13 and a molecular weight of 1987.99 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide
PubChem CID158770642
Molecular FormulaC105H122Cl4F6N10O13
Molecular Weight1987.99 g/mol
Exact Mass1984.79
IUPAC NameN-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide
SMILESCC(NC(=O)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C)c1cccnc1.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(C)(C)C)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccccn1)CC2.Cc1cc(OCC(=O)NC23CCC(C(=O)NCCc4ccc(C(F)(F)F)cc4)(CC2)C(O)C3)ccc1Cl
InChIInChI=1S/C29H36ClFN2O3.C27H30ClF3N2O4.C25H29ClFN3O3.C24H27ClFN3O3/c1-19-16-28(33-25(34)18-36-22-9-10-23(30)24(31)15-22)11-13-29(19,14-12-28)26(35)32-17-20-5-7-21(8-6-20)27(2,3)4;1-17-14-20(6-7-21(17)28)37-16-23(35)33-25-9-11-26(12-10-25,22(34)15-25)24(36)32-13-8-18-2-4-19(5-3-18)27(29,30)31;1-16-13-24(30-22(31)15-33-19-5-6-20(26)21(27)12-19)7-9-25(16,10-8-24)23(32)29-17(2)18-4-3-11-28-14-18;1-16-13-23(29-21(30)15-32-18-5-6-19(25)20(26)12-18)7-9-24(16,10-8-23)22(31)28-14-17-4-2-3-11-27-17/h5-10,15,19H,11-14,16-18H2,1-4H3,(H,32,35)(H,33,34);2-7,14,22,34H,8-13,15-16H2,1H3,(H,32,36)(H,33,35);3-6,11-12,14,16-17H,7-10,13,15H2,1-2H3,(H,29,32)(H,30,31);2-6,11-12,16H,7-10,13-15H2,1H3,(H,28,31)(H,29,30)
InChIKeyIPUXQBMXHZHSJY-UHFFFAOYSA-N
XLogP19.12
TPSA315.73 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001987.99
LogP ≤ 519.12
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Analyze N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide with MolForge

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Related Compounds

(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4,6-dimethyl-3-pyridinyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132090990
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methylpyrazin-2-yl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132090991
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132090997
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-cyano-2-pyridinyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132090998
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-chloro-2-pyridinyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132090999
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-fluoro-3-pyridinyl)methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132091001
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)-2-pyridinyl]methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132091005
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132091011
(2S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[[5-(trifluoromethyl)pyridin-2-yl]methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132110085
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[[5-(difluoromethoxy)pyridin-2-yl]methyl]-2-hydroxybicyclo[2.2.2]octane-1-carboxamide
CID 132110095
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(4-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132110263
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-hydroxy-N-[(5-methyl-2-pyridinyl)methyl]bicyclo[2.2.2]octane-1-carboxamide
CID 132110268

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide (CID 158770642) is N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide is CC(NC(=O)C12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)CC2C)c1cccnc1.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccc(C(C)(C)C)cc1)CC2.CC1CC2(NC(=O)COc3ccc(Cl)c(F)c3)CCC1(C(=O)NCc1ccccn1)CC2.Cc1cc(OCC(=O)NC23CCC(C(=O)NCCc4ccc(C(F)(F)F)cc4)(CC2)C(O)C3)ccc1Cl.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
The InChIKey is IPUXQBMXHZHSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClFN2O3.C27H30ClF3N2O4.C25H29ClFN3O3.C24H27ClFN3O3/c1-19-16-28(33-25(34)18-36-22-9-10-23(30)24(31)15-22)11-13-29(19,14-12-28)26(35)32-17-20-5-7-21(8-6-20)27(2,3)4;1-17-14-20(6-7-21(17)28)37-16-23(35)33-25-9-11-26(12-10-25,22(34)15-25)24(36)32-13-8-18-2-4-19(5-3-18)27(29,30)31;1-16-13-24(30-22(31)15-33-19-5-6-20(26)21(27)12-19)7-9-25(16,10-8-24)23(32)29-17(2)18-4-3-11-28-14-18;1-16-13-23(29-21(30)15-32-18-5-6-19(25)20(26)12-18)7-9-24(16,10-8-23)22(31)28-14-17-4-2-3-11-27-17/h5-10,15,19H,11-14,16-18H2,1-4H3,(H,32,35)(H,33,34);2-7,14,22,34H,8-13,15-16H2,1H3,(H,32,36)(H,33,35);3-6,11-12,14,16-17H,7-10,13,15H2,1-2H3,(H,29,32)(H,30,31);2-6,11-12,16H,7-10,13-15H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide?
N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide has a molecular weight of 1987.99 g/mol, XLogP of 19.12, 29 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methylbicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(1-pyridin-3-ylethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-methyl-N-(pyridin-2-ylmethyl)bicyclo[2.2.2]octane-1-carboxamide;4-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-2-hydroxy-N-[2-[4-(trifluoromethyl)phenyl]ethyl]bicyclo[2.2.2]octane-1-carboxamide is sourced from PubChem (CID 158770642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).