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

C28H35F3N4O4S — CID 70337643

IUPAC1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)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)c3ccccc3F)CCN2)CC1=O
InChIInChI=1S/C28H35F3N4O4S/c1-2-3-9-34-17-20(14-27(34)36)28(37)33-23(13-19-11-21(29)15-22(30)12-19)16-24-18-35(10-8-32-24)40(38,39)26-7-5-4-6-25(26)31/h4-7,11-12,15,20,23-24,32H,2-3,8-10,13-14,16-18H2,1H3,(H,33,37)/t20?,23?,24-/m0/s1
InChIKeyQKHKJPBLBZCUCO-BOYUCYPVSA-N
MW580.67 g/mol
LogP2.83
Rot. Bonds11

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

1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70337643) has the molecular formula C28H35F3N4O4S and a molecular weight of 580.67 g/mol. Its IUPAC name is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70337643
Molecular FormulaC28H35F3N4O4S
Molecular Weight580.67 g/mol
Exact Mass580.23
IUPAC Name1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)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)c3ccccc3F)CCN2)CC1=O
InChIInChI=1S/C28H35F3N4O4S/c1-2-3-9-34-17-20(14-27(34)36)28(37)33-23(13-19-11-21(29)15-22(30)12-19)16-24-18-35(10-8-32-24)40(38,39)26-7-5-4-6-25(26)31/h4-7,11-12,15,20,23-24,32H,2-3,8-10,13-14,16-18H2,1H3,(H,33,37)/t20?,23?,24-/m0/s1
InChIKeyQKHKJPBLBZCUCO-BOYUCYPVSA-N
XLogP2.83
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.67
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 70337643) is 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)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-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)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)c3ccccc3F)CCN2)CC1=O.
What is the InChIKey of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QKHKJPBLBZCUCO-BOYUCYPVSA-N. The full InChI is InChI=1S/C28H35F3N4O4S/c1-2-3-9-34-17-20(14-27(34)36)28(37)33-23(13-19-11-21(29)15-22(30)12-19)16-24-18-35(10-8-32-24)40(38,39)26-7-5-4-6-25(26)31/h4-7,11-12,15,20,23-24,32H,2-3,8-10,13-14,16-18H2,1H3,(H,33,37)/t20?,23?,24-/m0/s1.
What are the key properties of 1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[1-(3,5-difluorophenyl)-3-[(2S)-4-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 580.67 g/mol, XLogP of 2.83, 11 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-(2-fluorophenyl)sulfonylpiperazin-2-yl]propan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70337643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).