(3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide

C21H17ClFN3O2 — CID 118938190

IUPAC(3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)cc2n1C1=CC=C1)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O2/c1-21(28,13-5-8-15(23)9-6-13)12-19(27)25-20-24-17-10-7-14(22)11-18(17)26(20)16-3-2-4-16/h2-11,28H,12H2,1H3,(H,24,25,27)/t21-/m0/s1
InChIKeyNPWVJAGTXNNFQL-NRFANRHFSA-N
MW397.84 g/mol
LogP4.48
Rot. Bonds5

About (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide

(3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (PubChem CID 118938190) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.

Molecular Properties

Compound Name(3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
PubChem CID118938190
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name(3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
SMILESC[C@](O)(CC(=O)Nc1nc2ccc(Cl)cc2n1C1=CC=C1)c1ccc(F)cc1
InChIInChI=1S/C21H17ClFN3O2/c1-21(28,13-5-8-15(23)9-6-13)12-19(27)25-20-24-17-10-7-14(22)11-18(17)26(20)16-3-2-4-16/h2-11,28H,12H2,1H3,(H,24,25,27)/t21-/m0/s1
InChIKeyNPWVJAGTXNNFQL-NRFANRHFSA-N
XLogP4.48
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938180
N-[6-chloro-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938181
(3R)-N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938184
N-[6-cyano-1-(4-fluorophenyl)benzimidazol-2-yl]-3-hydroxy-3-phenylbutanamide
CID 118938186
(3S)-N-(6-chloro-1-cyclobutylbenzimidazol-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938188
N-(6-chloro-1-cyclobutylbenzimidazol-2-yl)-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938192
4,4,4-trifluoro-N-[1-(4-fluorophenyl)-6-(2-hydroxypropan-2-yl)benzimidazol-2-yl]-3-hydroxy-3-(trifluoromethyl)butanamide
CID 118938203
(3S)-N-(6-cyano-1-cyclobutyl-5-methylbenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 118938229
(3S)-N-[6-cyano-1-(cyclobutadienyl)-5-methylbenzimidazol-2-yl]-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 118938231
N-(6-cyano-1-cyclobutyl-5-methylbenzimidazol-2-yl)-3-(2-fluorophenyl)-3-hydroxybutanamide
CID 118938233
(3S)-N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938248
N-[6-cyano-1-(1-methylcyclobutyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide
CID 118938252

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The IUPAC name of (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide (CID 118938190) is (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide.
What is the SMILES notation for (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The canonical SMILES for (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide is C[C@](O)(CC(=O)Nc1nc2ccc(Cl)cc2n1C1=CC=C1)c1ccc(F)cc1.
What is the InChIKey of (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
The InChIKey is NPWVJAGTXNNFQL-NRFANRHFSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c1-21(28,13-5-8-15(23)9-6-13)12-19(27)25-20-24-17-10-7-14(22)11-18(17)26(20)16-3-2-4-16/h2-11,28H,12H2,1H3,(H,24,25,27)/t21-/m0/s1.
What are the key properties of (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide?
(3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide has a molecular weight of 397.84 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[6-chloro-1-(cyclobutadienyl)benzimidazol-2-yl]-3-(4-fluorophenyl)-3-hydroxybutanamide is sourced from PubChem (CID 118938190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).