(3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide

C21H31FN2O2 — CID 9374389

IUPAC(3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCC[C@H](C)NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O2/c1-15(2)5-4-6-16(3)23-21(26)18-13-20(25)24(14-18)12-11-17-7-9-19(22)10-8-17/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,23,26)/t16-,18-/m0/s1
InChIKeySYMOHTZSEABRSZ-WMZOPIPTSA-N
MW362.49 g/mol
LogP3.55
Rot. Bonds9

About (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 9374389) has the molecular formula C21H31FN2O2 and a molecular weight of 362.49 g/mol. Its IUPAC name is (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID9374389
Molecular FormulaC21H31FN2O2
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name(3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCC(C)CCC[C@H](C)NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1
InChIInChI=1S/C21H31FN2O2/c1-15(2)5-4-6-16(3)23-21(26)18-13-20(25)24(14-18)12-11-17-7-9-19(22)10-8-17/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,23,26)/t16-,18-/m0/s1
InChIKeySYMOHTZSEABRSZ-WMZOPIPTSA-N
XLogP3.55
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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)-1-butyl-N-[(2R)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 9399278
(3R)-N-(4-fluorophenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9373980
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-hexyl-5-oxopyrrolidine-3-carboxamide
CID 9373889
1-[(4-fluorophenyl)methyl]-5-oxo-N-propan-2-ylpyrrolidine-3-carboxamide
CID 46705210
(3R)-1-[2-(4-fluorophenyl)ethyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 9374070
(3S)-N-(4-ethylphenyl)-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374219
N-cyclopentyl-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6497409
(3S)-N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 40964063
(3R)-N-[(4-chlorophenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 9374483
(3S)-1-[2-(4-fluorophenyl)ethyl]-5-oxo-N-[(3S)-2-oxothiolan-3-yl]pyrrolidine-3-carboxamide
CID 7438539

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 9374389) is (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)CCC[C@H](C)NC(=O)[C@H]1CC(=O)N(CCc2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is SYMOHTZSEABRSZ-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H31FN2O2/c1-15(2)5-4-6-16(3)23-21(26)18-13-20(25)24(14-18)12-11-17-7-9-19(22)10-8-17/h7-10,15-16,18H,4-6,11-14H2,1-3H3,(H,23,26)/t16-,18-/m0/s1.
What are the key properties of (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 362.49 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(4-fluorophenyl)ethyl]-N-[(2S)-6-methylheptan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 9374389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).