4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide

C21H20Cl2F3N3O4 — CID 163301025

IUPAC4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C21H20Cl2F3N3O4/c22-13-9-15(28-18(23)17(13)30)20(32)29-14-7-3-2-6-12(14)19(31)27-10-11-5-1-4-8-16(11)33-21(24,25)26/h1,4-5,8-9,12,14,30H,2-3,6-7,10H2,(H,27,31)(H,29,32)/t12-,14-/m0/s1
InChIKeyRMCIZYZLJFBTLE-JSGCOSHPSA-N
MW506.31 g/mol
LogP4.60
Rot. Bonds6

About 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide

4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide (PubChem CID 163301025) has the molecular formula C21H20Cl2F3N3O4 and a molecular weight of 506.31 g/mol. Its IUPAC name is 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide
PubChem CID163301025
Molecular FormulaC21H20Cl2F3N3O4
Molecular Weight506.31 g/mol
Exact Mass505.08
IUPAC Name4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide
SMILESO=C(N[C@H]1CCCC[C@@H]1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)n1
InChIInChI=1S/C21H20Cl2F3N3O4/c22-13-9-15(28-18(23)17(13)30)20(32)29-14-7-3-2-6-12(14)19(31)27-10-11-5-1-4-8-16(11)33-21(24,25)26/h1,4-5,8-9,12,14,30H,2-3,6-7,10H2,(H,27,31)(H,29,32)/t12-,14-/m0/s1
InChIKeyRMCIZYZLJFBTLE-JSGCOSHPSA-N
XLogP4.60
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.31
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

6-(4-chlorophenyl)-5-(cyclopropylmethoxy)-N-[(1R,2R)-2-hydroxycyclohexyl]pyridine-2-carboxamide
CID 76310303
(3S)-3-[[6-[2-chloro-5-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 60141373
(3S)-3-[[6-[2-chloro-5-(trifluoromethyl)phenyl]-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141374
(3S)-3-[[6-(5-chloro-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(4-methylphenyl)propanoic acid
CID 60141514
(3S)-3-[[6-(2,4-dichlorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141515
(3S)-3-[[6-(2-chlorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141517
(3S)-3-[[6-(2,4-difluorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141649
(3S)-3-[[6-(2,3-dichlorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141650
(3S)-3-[[6-(2,3-difluorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141652
(3S)-3-[[6-(4-fluoro-2-methoxyphenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141789
(3S)-3-[[6-(5-chloro-2-fluorophenyl)-5-methoxypyridine-2-carbonyl]amino]-3-(2-fluorophenyl)propanoic acid
CID 60141791
(3S)-3-(2-chlorophenyl)-3-[(5-methoxy-6-phenylpyridine-2-carbonyl)amino]propanoic acid
CID 60141793

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide (CID 163301025) is 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide is O=C(N[C@H]1CCCC[C@@H]1C(=O)NCc1ccccc1OC(F)(F)F)c1cc(Cl)c(O)c(Cl)n1.
What is the InChIKey of 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide?
The InChIKey is RMCIZYZLJFBTLE-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H20Cl2F3N3O4/c22-13-9-15(28-18(23)17(13)30)20(32)29-14-7-3-2-6-12(14)19(31)27-10-11-5-1-4-8-16(11)33-21(24,25)26/h1,4-5,8-9,12,14,30H,2-3,6-7,10H2,(H,27,31)(H,29,32)/t12-,14-/m0/s1.
What are the key properties of 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide?
4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide has a molecular weight of 506.31 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-5-hydroxy-N-[(1S,2S)-2-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]cyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 163301025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).