1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

C34H40F2N4O4S — CID 70337258

IUPAC1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CCN2)CC1=O
InChIInChI=1S/C34H40F2N4O4S/c1-2-3-14-39-22-27(19-33(39)41)34(42)38-30(18-24-16-28(35)20-29(36)17-24)21-31-23-40(15-13-37-31)45(43,44)32-11-9-26(10-12-32)25-7-5-4-6-8-25/h4-12,16-17,20,27,30-31,37H,2-3,13-15,18-19,21-23H2,1H3,(H,38,42)/t27?,30?,31-/m0/s1
InChIKeyPZZDTIJTEFKYOO-KFSYGSEBSA-N
MW638.78 g/mol
LogP4.36
Rot. Bonds12

About 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide

1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70337258) has the molecular formula C34H40F2N4O4S and a molecular weight of 638.78 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70337258
Molecular FormulaC34H40F2N4O4S
Molecular Weight638.78 g/mol
Exact Mass638.27
IUPAC Name1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CCN2)CC1=O
InChIInChI=1S/C34H40F2N4O4S/c1-2-3-14-39-22-27(19-33(39)41)34(42)38-30(18-24-16-28(35)20-29(36)17-24)21-31-23-40(15-13-37-31)45(43,44)32-11-9-26(10-12-32)25-7-5-4-6-8-25/h4-12,16-17,20,27,30-31,37H,2-3,13-15,18-19,21-23H2,1H3,(H,38,42)/t27?,30?,31-/m0/s1
InChIKeyPZZDTIJTEFKYOO-KFSYGSEBSA-N
XLogP4.36
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.78
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-methylsulfonylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337582
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337643
N-[1-[(2S)-4-benzoylpiperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 71084317
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 70337573
(3S)-N-benzhydryl-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398236
1-butyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]-5-oxopyrrolidine-3-carboxamide
CID 17082688
1-(4-fluorophenyl)sulfonyl-3-(2-methylpropyl)piperazine
CID 82252310
(3S)-1-butyl-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 27195496
(3S)-N-[(2R)-butan-2-yl]-1-butyl-5-oxopyrrolidine-3-carboxamide
CID 9398572
tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-prop-2-enylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate;tert-butyl (2S)-4-benzyl-2-[(1S)-3-(3,5-difluorophenyl)-1-hydroxy-2-[(5-oxo-1-propylpyrrolidine-3-carbonyl)amino]propyl]-3-oxopiperazine-1-carboxylate
CID 159379878
(3S)-5-oxo-1-(2-phenylethyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 2471735
4-[4-(benzenesulfonyl)piperazine-1-carbonyl]-1-propylpyrrolidin-2-one
CID 110346283

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 70337258) is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)CCN2)CC1=O.
What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PZZDTIJTEFKYOO-KFSYGSEBSA-N. The full InChI is InChI=1S/C34H40F2N4O4S/c1-2-3-14-39-22-27(19-33(39)41)34(42)38-30(18-24-16-28(35)20-29(36)17-24)21-31-23-40(15-13-37-31)45(43,44)32-11-9-26(10-12-32)25-7-5-4-6-8-25/h4-12,16-17,20,27,30-31,37H,2-3,13-15,18-19,21-23H2,1H3,(H,38,42)/t27?,30?,31-/m0/s1.
What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 638.78 g/mol, XLogP of 4.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(4-phenylphenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70337258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).