(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide

C26H23FN4O5 — CID 25496965

IUPAC(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1)c1ccccc1
InChIInChI=1S/C26H23FN4O5/c1-16(17-7-3-2-4-8-17)28-26(34)20-9-5-6-10-22(20)29-25(33)18-13-24(32)30(15-18)19-11-12-21(27)23(14-19)31(35)36/h2-12,14,16,18H,13,15H2,1H3,(H,28,34)(H,29,33)/t16-,18+/m1/s1
InChIKeyUNFXUWYJZAFODX-AEFFLSMTSA-N
MW490.49 g/mol
LogP4.22
Rot. Bonds7

About (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide

(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 25496965) has the molecular formula C26H23FN4O5 and a molecular weight of 490.49 g/mol. Its IUPAC name is (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID25496965
Molecular FormulaC26H23FN4O5
Molecular Weight490.49 g/mol
Exact Mass490.17
IUPAC Name(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1)c1ccccc1
InChIInChI=1S/C26H23FN4O5/c1-16(17-7-3-2-4-8-17)28-26(34)20-9-5-6-10-22(20)29-25(33)18-13-24(32)30(15-18)19-11-12-21(27)23(14-19)31(35)36/h2-12,14,16,18H,13,15H2,1H3,(H,28,34)(H,29,33)/t16-,18+/m1/s1
InChIKeyUNFXUWYJZAFODX-AEFFLSMTSA-N
XLogP4.22
TPSA121.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-N-[2-[(3-methylphenyl)carbamoyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55571396
1-(1,3-benzodioxol-5-yl)-5-oxo-N-[2-(1-phenylethylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46589225
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55670106
N-[3-chloro-2-(dimethylamino)phenyl]-1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 55762901
1-(4-fluoro-3-nitrophenyl)-5-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrrolidine-3-carboxamide
CID 46538960
(3S)-1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 51935649
(3R)-1-(2,5-dimethoxyphenyl)-5-oxo-N-[2-[[(1S)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide
CID 51935647
1-(3-chlorophenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 46436702
1-(4-fluoro-3-nitrophenyl)-N-[2-(morpholin-4-ylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55900338
(3R)-1-(4-chlorophenyl)-5-oxo-N-[(1S)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 684343
methyl 2-[[1-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-5-morpholin-4-ylbenzoate
CID 55572524
1-(4-chlorophenyl)-N-[2-(methylcarbamoyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55870262

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide (CID 25496965) is (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide is C[C@@H](NC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(F)c([N+](=O)[O-])c2)C1)c1ccccc1.
What is the InChIKey of (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is UNFXUWYJZAFODX-AEFFLSMTSA-N. The full InChI is InChI=1S/C26H23FN4O5/c1-16(17-7-3-2-4-8-17)28-26(34)20-9-5-6-10-22(20)29-25(33)18-13-24(32)30(15-18)19-11-12-21(27)23(14-19)31(35)36/h2-12,14,16,18H,13,15H2,1H3,(H,28,34)(H,29,33)/t16-,18+/m1/s1.
What are the key properties of (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 490.49 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluoro-3-nitrophenyl)-5-oxo-N-[2-[[(1R)-1-phenylethyl]carbamoyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 25496965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).