N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide

C21H19ClFNO2 — CID 91256889

IUPACN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
SMILESO=C(N[C@H]1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccccc1F
InChIInChI=1S/C21H19ClFNO2/c22-16-6-3-5-15(13-16)10-12-21(26)11-4-7-17(14-21)24-20(25)18-8-1-2-9-19(18)23/h1-3,5-6,8-9,13,17,26H,4,7,11,14H2,(H,24,25)/t17-,21?/m0/s1
InChIKeyAPHXLBYQJATABO-PBVYKCSPSA-N
MW371.84 g/mol
LogP3.93
Rot. Bonds2

About N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide

N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide (PubChem CID 91256889) has the molecular formula C21H19ClFNO2 and a molecular weight of 371.84 g/mol. Its IUPAC name is N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
PubChem CID91256889
Molecular FormulaC21H19ClFNO2
Molecular Weight371.84 g/mol
Exact Mass371.11
IUPAC NameN-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide
SMILESO=C(N[C@H]1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccccc1F
InChIInChI=1S/C21H19ClFNO2/c22-16-6-3-5-15(13-16)10-12-21(26)11-4-7-17(14-21)24-20(25)18-8-1-2-9-19(18)23/h1-3,5-6,8-9,13,17,26H,4,7,11,14H2,(H,24,25)/t17-,21?/m0/s1
InChIKeyAPHXLBYQJATABO-PBVYKCSPSA-N
XLogP3.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.84
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-methylpyridine-3-carboxamide
CID 66869418
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-4-methylbenzamide
CID 11960231
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-1,2-oxazole-5-carboxamide
CID 91073018
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
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
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
N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-(2-phenylmethoxyethoxy)acetamide
CID 66869398
(5-methylpyrazin-2-yl) N-[(1S,3S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]carbamate
CID 68619248
(1R)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexane-1-carboxamide
CID 91479889

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide?
The IUPAC name of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide (CID 91256889) is N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide?
The canonical SMILES for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide is O=C(N[C@H]1CCCC(O)(C#Cc2cccc(Cl)c2)C1)c1ccccc1F.
What is the InChIKey of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide?
The InChIKey is APHXLBYQJATABO-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H19ClFNO2/c22-16-6-3-5-15(13-16)10-12-21(26)11-4-7-17(14-21)24-20(25)18-8-1-2-9-19(18)23/h1-3,5-6,8-9,13,17,26H,4,7,11,14H2,(H,24,25)/t17-,21?/m0/s1.
What are the key properties of N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide?
N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide has a molecular weight of 371.84 g/mol, XLogP of 3.93, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[2-(3-chlorophenyl)ethynyl]-3-hydroxycyclohexyl]-2-fluorobenzamide is sourced from PubChem (CID 91256889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).