[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid

C19H15ClFN3O3 — CID 135339524

IUPAC[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](NC(=O)O)C3)ccc2Cl)cc1F
InChIInChI=1S/C19H15ClFN3O3/c20-16-4-3-12(18(25)24-6-5-14(10-24)23-19(26)27)7-15(16)11-1-2-13(9-22)17(21)8-11/h1-4,7-8,14,23H,5-6,10H2,(H,26,27)/t14-/m0/s1
InChIKeyHUFSLIRNFFVQRX-AWEZNQCLSA-N
MW387.80 g/mol
LogP3.50
Rot. Bonds3

About [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid

[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 135339524) has the molecular formula C19H15ClFN3O3 and a molecular weight of 387.80 g/mol. Its IUPAC name is [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid
PubChem CID135339524
Molecular FormulaC19H15ClFN3O3
Molecular Weight387.80 g/mol
Exact Mass387.08
IUPAC Name[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid
SMILESN#Cc1ccc(-c2cc(C(=O)N3CC[C@H](NC(=O)O)C3)ccc2Cl)cc1F
InChIInChI=1S/C19H15ClFN3O3/c20-16-4-3-12(18(25)24-6-5-14(10-24)23-19(26)27)7-15(16)11-1-2-13(9-22)17(21)8-11/h1-4,7-8,14,23H,5-6,10H2,(H,26,27)/t14-/m0/s1
InChIKeyHUFSLIRNFFVQRX-AWEZNQCLSA-N
XLogP3.50
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methyl-2,3-dihydroindol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339701
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzotriazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339636
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-(1-methylbenzimidazol-5-yl)phenyl]-2-fluorobenzonitrile
CID 135339815
[1-(4-chlorobenzoyl)piperidin-4-yl]carbamic acid
CID 154188443
(4-chloro-3-methylphenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 112701154
[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 140869129
3-[1-(4-chloro-3-cyanobenzoyl)piperidin-4-yl]-1,1-dimethylurea
CID 146109714
(3,4-dichlorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413636
4-[5-[(3S)-3-aminopyrrolidine-1-carbonyl]-2-[2-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]phenyl]-2-fluorobenzonitrile;(Z)-but-2-enedioic acid
CID 175819672
3-(4-cyano-3-fluorophenyl)-4-iodobenzoic acid
CID 121271136
[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid
CID 170171690
4-[5-[(1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carbonyl]-2-(4-methylphenyl)phenyl]-2-fluorobenzonitrile
CID 135339425

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid (CID 135339524) is [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid is N#Cc1ccc(-c2cc(C(=O)N3CC[C@H](NC(=O)O)C3)ccc2Cl)cc1F.
What is the InChIKey of [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is HUFSLIRNFFVQRX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H15ClFN3O3/c20-16-4-3-12(18(25)24-6-5-14(10-24)23-19(26)27)7-15(16)11-1-2-13(9-22)17(21)8-11/h1-4,7-8,14,23H,5-6,10H2,(H,26,27)/t14-/m0/s1.
What are the key properties of [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid?
[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 387.80 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 135339524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).