(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide

C29H25ClF3N3O3 — CID 121324700

IUPAC(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C29H25ClF3N3O3/c30-23-12-5-4-11-22(23)26(27(38)34-19-16-29(32,33)17-19)36(21-10-6-7-18(31)15-21)28(39)24-13-14-25(37)35(24)20-8-2-1-3-9-20/h1-12,15,19,24,26H,13-14,16-17H2,(H,34,38)/t24-,26-/m0/s1
InChIKeyZGAOYVSEPPLYRQ-AHWVRZQESA-N
MW555.98 g/mol
LogP5.66
Rot. Bonds7

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide (PubChem CID 121324700) has the molecular formula C29H25ClF3N3O3 and a molecular weight of 555.98 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide
PubChem CID121324700
Molecular FormulaC29H25ClF3N3O3
Molecular Weight555.98 g/mol
Exact Mass555.15
IUPAC Name(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide
SMILESO=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ccccc1)c1cccc(F)c1
InChIInChI=1S/C29H25ClF3N3O3/c30-23-12-5-4-11-22(23)26(27(38)34-19-16-29(32,33)17-19)36(21-10-6-7-18(31)15-21)28(39)24-13-14-25(37)35(24)20-8-2-1-3-9-20/h1-12,15,19,24,26H,13-14,16-17H2,(H,34,38)/t24-,26-/m0/s1
InChIKeyZGAOYVSEPPLYRQ-AHWVRZQESA-N
XLogP5.66
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.98
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide (CID 121324700) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide is O=C(NC1CC(F)(F)C1)[C@H](c1ccccc1Cl)N(C(=O)[C@@H]1CCC(=O)N1c1ccccc1)c1cccc(F)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide?
The InChIKey is ZGAOYVSEPPLYRQ-AHWVRZQESA-N. The full InChI is InChI=1S/C29H25ClF3N3O3/c30-23-12-5-4-11-22(23)26(27(38)34-19-16-29(32,33)17-19)36(21-10-6-7-18(31)15-21)28(39)24-13-14-25(37)35(24)20-8-2-1-3-9-20/h1-12,15,19,24,26H,13-14,16-17H2,(H,34,38)/t24-,26-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide?
(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide has a molecular weight of 555.98 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-N-(3-fluorophenyl)-5-oxo-1-phenylpyrrolidine-2-carboxamide is sourced from PubChem (CID 121324700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).