(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide

C23H25FN2O3 — CID 51895433

IUPAC(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C23H25FN2O3/c24-19-6-8-20(9-7-19)26-15-17(14-21(26)27)22(28)25-16-23(10-12-29-13-11-23)18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H,25,28)/t17-/m0/s1
InChIKeyGYKQNFPBKZYJDW-KRWDZBQOSA-N
MW396.46 g/mol
LogP3.04
Rot. Bonds5

About (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide

(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 51895433) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
PubChem CID51895433
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide
SMILESO=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1
InChIInChI=1S/C23H25FN2O3/c24-19-6-8-20(9-7-19)26-15-17(14-21(26)27)22(28)25-16-23(10-12-29-13-11-23)18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H,25,28)/t17-/m0/s1
InChIKeyGYKQNFPBKZYJDW-KRWDZBQOSA-N
XLogP3.04
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-(4-methylphenyl)-5-oxo-N-[(4-thiophen-2-yloxan-4-yl)methyl]pyrrolidine-3-carboxamide
CID 51895445
4-[[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541559
1-(2-ethylphenyl)-5-oxo-N-[(1-phenylcyclopropyl)methyl]pyrrolidine-3-carboxamide
CID 134037352
4-[[[1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541807
(3S)-N-[[4-(dimethylamino)oxan-4-yl]methyl]-1-(4-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124753007
4-[[[1-(4-fluoro-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542007
cis-(1R,3S)-3-hydroxy-N-[(4-phenyloxan-4-yl)methyl]cyclopentane-1-carboxamide
CID 99779324
(3S)-1-(4-fluorophenyl)-5-oxo-N-[[(2S)-oxolan-2-yl]methyl]pyrrolidine-3-carboxamide
CID 7369086
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]benzamide
CID 27450186
(3R)-1-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 7228556
N-[3-(4-fluorophenyl)prop-2-ynyl]-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 90548213
2-[[4-(4-fluorophenyl)oxan-4-yl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119182430

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide (CID 51895433) is (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide is O=C(NCC1(c2ccccc2)CCOCC1)[C@H]1CC(=O)N(c2ccc(F)cc2)C1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
The InChIKey is GYKQNFPBKZYJDW-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H25FN2O3/c24-19-6-8-20(9-7-19)26-15-17(14-21(26)27)22(28)25-16-23(10-12-29-13-11-23)18-4-2-1-3-5-18/h1-9,17H,10-16H2,(H,25,28)/t17-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 396.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-5-oxo-N-[(4-phenyloxan-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51895433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).