(3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

C17H17FN4O2 — CID 9373848

IUPAC(3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#CCN(CC#N)C(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H17FN4O2/c18-15-3-1-13(2-4-15)5-8-22-12-14(11-16(22)23)17(24)21(9-6-19)10-7-20/h1-4,14H,5,8-12H2/t14-/m0/s1
InChIKeyGSDZSRZJURYFIK-AWEZNQCLSA-N
MW328.35 g/mol
LogP1.09
Rot. Bonds6

About (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9373848) has the molecular formula C17H17FN4O2 and a molecular weight of 328.35 g/mol. Its IUPAC name is (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9373848
Molecular FormulaC17H17FN4O2
Molecular Weight328.35 g/mol
Exact Mass328.13
IUPAC Name(3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
SMILESN#CCN(CC#N)C(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C17H17FN4O2/c18-15-3-1-13(2-4-15)5-8-22-12-14(11-16(22)23)17(24)21(9-6-19)10-7-20/h1-4,14H,5,8-12H2/t14-/m0/s1
InChIKeyGSDZSRZJURYFIK-AWEZNQCLSA-N
XLogP1.09
TPSA88.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-4-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 6497413
(3R)-N-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9373980
(3S)-N-(2-cyanophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374311
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9374070
N-cyclopentyl-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6497409
(4S)-4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-one
CID 29056896
(3R)-N,N-bis(cyanomethyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 9388753
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374483
1-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 17081606
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 9374348
(3S)-N-(4-ethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374219
1-[2-(4-fluorophenyl)ethyl]-6-oxopiperidine-3-carboxylic acid
CID 62302897

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide (CID 9373848) is (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is N#CCN(CC#N)C(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GSDZSRZJURYFIK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H17FN4O2/c18-15-3-1-13(2-4-15)5-8-22-12-14(11-16(22)23)17(24)21(9-6-19)10-7-20/h1-4,14H,5,8-12H2/t14-/m0/s1.
What are the key properties of (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 328.35 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-bis(cyanomethyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9373848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).