2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide

C41H38Cl4N4O4 — CID 161152047

IUPAC2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)c(Cl)n1.O=C(N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1)c1ccc(Cl)nc1
InChIInChI=1S/C21H20Cl2N2O2.C20H18Cl2N2O2/c1-14-7-8-18(19(23)24-14)20(26)25-17-6-3-10-21(27,13-17)11-9-15-4-2-5-16(22)12-15;21-16-4-1-3-14(11-16)8-10-20(26)9-2-5-17(12-20)24-19(25)15-6-7-18(22)23-13-15/h2,4-5,7-8,12,17,27H,3,6,10,13H2,1H3,(H,25,26);1,3-4,6-7,11,13,17,26H,2,5,9,12H2,(H,24,25)/t17-,21+;17-,20+/m00/s1
InChIKeyUOUSFRNFGWGGSP-QYVOEYRWSA-N
MW792.59 g/mol
LogP8.00
Rot. Bonds4

About 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide

2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide (PubChem CID 161152047) has the molecular formula C41H38Cl4N4O4 and a molecular weight of 792.59 g/mol. Its IUPAC name is 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
PubChem CID161152047
Molecular FormulaC41H38Cl4N4O4
Molecular Weight792.59 g/mol
Exact Mass790.16
IUPAC Name2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
SMILESCc1ccc(C(=O)N[C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)c(Cl)n1.O=C(N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1)c1ccc(Cl)nc1
InChIInChI=1S/C21H20Cl2N2O2.C20H18Cl2N2O2/c1-14-7-8-18(19(23)24-14)20(26)25-17-6-3-10-21(27,13-17)11-9-15-4-2-5-16(22)12-15;21-16-4-1-3-14(11-16)8-10-20(26)9-2-5-17(12-20)24-19(25)15-6-7-18(22)23-13-15/h2,4-5,7-8,12,17,27H,3,6,10,13H2,1H3,(H,25,26);1,3-4,6-7,11,13,17,26H,2,5,9,12H2,(H,24,25)/t17-,21+;17-,20+/m00/s1
InChIKeyUOUSFRNFGWGGSP-QYVOEYRWSA-N
XLogP8.00
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.59
LogP ≤ 58.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide with MolForge

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Related Compounds

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
N-[(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 91160033
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-(dimethylamino)benzamide
CID 90769703
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
CID 91073018
1,3-benzodioxol-2-yl N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618718
1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
ethyl N-[(1S,3R)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]cyclohexyl]carbamate
CID 25257612
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 142763691

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide (CID 161152047) is 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide is Cc1ccc(C(=O)N[C@H]2CCC[C@@](O)(C#Cc3cccc(Cl)c3)C2)c(Cl)n1.O=C(N[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1)c1ccc(Cl)nc1.
What is the InChIKey of 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide?
The InChIKey is UOUSFRNFGWGGSP-QYVOEYRWSA-N. The full InChI is InChI=1S/C21H20Cl2N2O2.C20H18Cl2N2O2/c1-14-7-8-18(19(23)24-14)20(26)25-17-6-3-10-21(27,13-17)11-9-15-4-2-5-16(22)12-15;21-16-4-1-3-14(11-16)8-10-20(26)9-2-5-17(12-20)24-19(25)15-6-7-18(22)23-13-15/h2,4-5,7-8,12,17,27H,3,6,10,13H2,1H3,(H,25,26);1,3-4,6-7,11,13,17,26H,2,5,9,12H2,(H,24,25)/t17-,21+;17-,20+/m00/s1.
What are the key properties of 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide?
2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide has a molecular weight of 792.59 g/mol, XLogP of 8.00, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-3-carboxamide;6-chloro-N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide is sourced from PubChem (CID 161152047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).