N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide

C19H16FN3O2 — CID 95599713

IUPACN-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESN#Cc1ccc(NC(=O)C(=O)N2CC[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C19H16FN3O2/c20-16-3-1-2-14(10-16)15-8-9-23(12-15)19(25)18(24)22-17-6-4-13(11-21)5-7-17/h1-7,10,15H,8-9,12H2,(H,22,24)/t15-/m1/s1
InChIKeyHTHBEXQCQHXJFP-OAHLLOKOSA-N
MW337.35 g/mol
LogP2.65
Rot. Bonds2

About N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide

N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 95599713) has the molecular formula C19H16FN3O2 and a molecular weight of 337.35 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID95599713
Molecular FormulaC19H16FN3O2
Molecular Weight337.35 g/mol
Exact Mass337.12
IUPAC NameN-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESN#Cc1ccc(NC(=O)C(=O)N2CC[C@@H](c3cccc(F)c3)C2)cc1
InChIInChI=1S/C19H16FN3O2/c20-16-3-1-2-14(10-16)15-8-9-23(12-15)19(25)18(24)22-17-6-4-13(11-21)5-7-17/h1-7,10,15H,8-9,12H2,(H,22,24)/t15-/m1/s1
InChIKeyHTHBEXQCQHXJFP-OAHLLOKOSA-N
XLogP2.65
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-(4-cyanoanilino)-2-oxoacetyl]piperidine-3-carboxylate
CID 108519415
N-(4-cyanophenyl)-3-fluorobenzamide
CID 1122145
N-(4-cyanophenyl)-2-(2,6-dimethylpiperidin-1-yl)-2-oxoacetamide
CID 108519434
methyl N-[2-[(3R)-3-(3-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]carbamate
CID 96534417
1-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 95598407
1-N-(4-cyanophenyl)-4-N-(3-fluorophenyl)benzene-1,4-dicarboxamide
CID 109050204
(3S)-3-amino-N-(4-cyanophenyl)pyrrolidine-1-carboxamide
CID 113282408
(2R)-N-(5-cyano-2-methylphenyl)-2-(3-fluorophenyl)morpholine-4-carboxamide
CID 95183668
2-oxo-2-(3-phenylpyrrolidin-1-yl)acetohydrazide
CID 62133796
N-[3-[4-(4-cyanophenyl)piperidine-1-carbonyl]-4-methylphenyl]-1-(3-fluorophenyl)methanesulfonamide
CID 25152126
1-[(3R)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]ethanone
CID 95598403
3-phenyl-N-[3-[(3-phenylpyrrolidine-1-carbonyl)amino]phenyl]pyrrolidine-1-carboxamide
CID 5112154

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 95599713) is N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide is N#Cc1ccc(NC(=O)C(=O)N2CC[C@@H](c3cccc(F)c3)C2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is HTHBEXQCQHXJFP-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H16FN3O2/c20-16-3-1-2-14(10-16)15-8-9-23(12-15)19(25)18(24)22-17-6-4-13(11-21)5-7-17/h1-7,10,15H,8-9,12H2,(H,22,24)/t15-/m1/s1.
What are the key properties of N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide?
N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 337.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2-[(3S)-3-(3-fluorophenyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 95599713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).