3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide

C20H19ClN2O2 — CID 160840505

IUPAC3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide
SMILESNC(=O)c1ncccc1[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C20H19ClN2O2/c21-16-6-1-4-14(12-16)8-10-20(25)9-2-5-15(13-20)17-7-3-11-23-18(17)19(22)24/h1,3-4,6-7,11-12,15,25H,2,5,9,13H2,(H2,22,24)/t15-,20+/m0/s1
InChIKeySHYUHJHBXCHQGH-MGPUTAFESA-N
MW354.84 g/mol
LogP3.27
Rot. Bonds2

About 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide

3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide (PubChem CID 160840505) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide
PubChem CID160840505
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide
SMILESNC(=O)c1ncccc1[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1
InChIInChI=1S/C20H19ClN2O2/c21-16-6-1-4-14(12-16)8-10-20(25)9-2-5-15(13-20)17-7-3-11-23-18(17)19(22)24/h1,3-4,6-7,11-12,15,25H,2,5,9,13H2,(H2,22,24)/t15-,20+/m0/s1
InChIKeySHYUHJHBXCHQGH-MGPUTAFESA-N
XLogP3.27
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 172850416
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-3-carboxamide
CID 91160033
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
CID 91073018
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
1,2-oxazol-5-yl N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68618684
N-[(1R,3R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-6-methylpyridine-2-carboxamide
CID 66869412
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
CID 91256889
4-[2-(3-chlorophenyl)ethynyl]-1-pyrimidin-2-ylpiperidin-4-ol
CID 69322850
(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]-4-(dimethylamino)benzamide
CID 90769703

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide?
The IUPAC name of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide (CID 160840505) is 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide?
The canonical SMILES for 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide is NC(=O)c1ncccc1[C@H]1CCC[C@@](O)(C#Cc2cccc(Cl)c2)C1.
What is the InChIKey of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide?
The InChIKey is SHYUHJHBXCHQGH-MGPUTAFESA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-16-6-1-4-14(12-16)8-10-20(25)9-2-5-15(13-20)17-7-3-11-23-18(17)19(22)24/h1,3-4,6-7,11-12,15,25H,2,5,9,13H2,(H2,22,24)/t15-,20+/m0/s1.
What are the key properties of 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide?
3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide has a molecular weight of 354.84 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]pyridine-2-carboxamide is sourced from PubChem (CID 160840505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).