1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide

C95H91Cl3F10N12O11 — CID 159936823

IUPAC1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(OCC(=O)CC23CC(NC(=O)c4ccc(C#N)c(F)c4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)CC23CC(Nc4nccc(-c5ccc(Cl)cc5)n4)(C2)C3)ccc1Cl.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4ccc(C(F)(F)F)nc4)(CC2)C(F)C3)cc1F.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cnc(C(F)F)cn4)(CC2)C(F)C3)cc1F
InChIInChI=1S/C25H23Cl2N3O2.C24H24F5N3O3.C23H20ClFN2O3.C23H24F4N4O3/c1-16-10-20(6-7-21(16)27)32-12-19(31)11-24-13-25(14-24,15-24)30-23-28-9-8-22(29-23)17-2-4-18(26)5-3-17;1-14-2-4-16(10-17(14)25)35-13-20(33)31-22-6-8-23(9-7-22,18(26)11-22)32-21(34)15-3-5-19(30-12-15)24(27,28)29;1-14-6-18(4-5-19(14)24)30-10-17(28)8-22-11-23(12-22,13-22)27-21(29)15-2-3-16(9-26)20(25)7-15;1-13-2-3-14(8-15(13)24)34-12-19(32)30-22-4-6-23(7-5-22,18(25)9-22)31-21(33)17-11-28-16(10-29-17)20(26)27/h2-10H,11-15H2,1H3,(H,28,29,30);2-5,10,12,18H,6-9,11,13H2,1H3,(H,31,33)(H,32,34);2-7H,8,10-13H2,1H3,(H,27,29);2-3,8,10-11,18,20H,4-7,9,12H2,1H3,(H,30,32)(H,31,33)
InChIKeyOAIWVMABKIIGBW-UHFFFAOYSA-N
MW1873.18 g/mol
LogP18.33
Rot. Bonds28

About 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide

1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 159936823) has the molecular formula C95H91Cl3F10N12O11 and a molecular weight of 1873.18 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID159936823
Molecular FormulaC95H91Cl3F10N12O11
Molecular Weight1873.18 g/mol
Exact Mass1870.58
IUPAC Name1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide
SMILESCc1cc(OCC(=O)CC23CC(NC(=O)c4ccc(C#N)c(F)c4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)CC23CC(Nc4nccc(-c5ccc(Cl)cc5)n4)(C2)C3)ccc1Cl.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4ccc(C(F)(F)F)nc4)(CC2)C(F)C3)cc1F.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cnc(C(F)F)cn4)(CC2)C(F)C3)cc1F
InChIInChI=1S/C25H23Cl2N3O2.C24H24F5N3O3.C23H20ClFN2O3.C23H24F4N4O3/c1-16-10-20(6-7-21(16)27)32-12-19(31)11-24-13-25(14-24,15-24)30-23-28-9-8-22(29-23)17-2-4-18(26)5-3-17;1-14-2-4-16(10-17(14)25)35-13-20(33)31-22-6-8-23(9-7-22,18(26)11-22)32-21(34)15-3-5-19(30-12-15)24(27,28)29;1-14-6-18(4-5-19(14)24)30-10-17(28)8-22-11-23(12-22,13-22)27-21(29)15-2-3-16(9-26)20(25)7-15;1-13-2-3-14(8-15(13)24)34-12-19(32)30-22-4-6-23(7-5-22,18(25)9-22)31-21(33)17-11-28-16(10-29-17)20(26)27/h2-10H,11-15H2,1H3,(H,28,29,30);2-5,10,12,18H,6-9,11,13H2,1H3,(H,31,33)(H,32,34);2-7H,8,10-13H2,1H3,(H,27,29);2-3,8,10-11,18,20H,4-7,9,12H2,1H3,(H,30,32)(H,31,33)
InChIKeyOAIWVMABKIIGBW-UHFFFAOYSA-N
XLogP18.33
TPSA316.83 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds28
Heavy Atoms131
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.18
LogP ≤ 518.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide (CID 159936823) is 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide is Cc1cc(OCC(=O)CC23CC(NC(=O)c4ccc(C#N)c(F)c4)(C2)C3)ccc1Cl.Cc1cc(OCC(=O)CC23CC(Nc4nccc(-c5ccc(Cl)cc5)n4)(C2)C3)ccc1Cl.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4ccc(C(F)(F)F)nc4)(CC2)C(F)C3)cc1F.Cc1ccc(OCC(=O)NC23CCC(NC(=O)c4cnc(C(F)F)cn4)(CC2)C(F)C3)cc1F.
What is the InChIKey of 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is OAIWVMABKIIGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Cl2N3O2.C24H24F5N3O3.C23H20ClFN2O3.C23H24F4N4O3/c1-16-10-20(6-7-21(16)27)32-12-19(31)11-24-13-25(14-24,15-24)30-23-28-9-8-22(29-23)17-2-4-18(26)5-3-17;1-14-2-4-16(10-17(14)25)35-13-20(33)31-22-6-8-23(9-7-22,18(26)11-22)32-21(34)15-3-5-19(30-12-15)24(27,28)29;1-14-6-18(4-5-19(14)24)30-10-17(28)8-22-11-23(12-22,13-22)27-21(29)15-2-3-16(9-26)20(25)7-15;1-13-2-3-14(8-15(13)24)34-12-19(32)30-22-4-6-23(7-5-22,18(25)9-22)31-21(33)17-11-28-16(10-29-17)20(26)27/h2-10H,11-15H2,1H3,(H,28,29,30);2-5,10,12,18H,6-9,11,13H2,1H3,(H,31,33)(H,32,34);2-7H,8,10-13H2,1H3,(H,27,29);2-3,8,10-11,18,20H,4-7,9,12H2,1H3,(H,30,32)(H,31,33).
What are the key properties of 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide?
1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 1873.18 g/mol, XLogP of 18.33, 28 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methylphenoxy)-3-[3-[[4-(4-chlorophenyl)pyrimidin-2-yl]amino]-1-bicyclo[1.1.1]pentanyl]propan-2-one;N-[3-[3-(4-chloro-3-methylphenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-4-cyano-3-fluorobenzamide;5-(difluoromethyl)-N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]pyrazine-2-carboxamide;N-[2-fluoro-4-[[2-(3-fluoro-4-methylphenoxy)acetyl]amino]-1-bicyclo[2.2.2]octanyl]-6-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 159936823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).