1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide

C29H37ClF2N4O4S — CID 70337580

IUPAC1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)Cc3cccc(Cl)c3)CCN2)CC1=O
InChIInChI=1S/C29H37ClF2N4O4S/c1-2-3-8-35-17-22(14-28(35)37)29(38)34-26(13-21-11-24(31)15-25(32)12-21)16-27-18-36(9-7-33-27)41(39,40)19-20-5-4-6-23(30)10-20/h4-6,10-12,15,22,26-27,33H,2-3,7-9,13-14,16-19H2,1H3,(H,34,38)/t22?,26?,27-/m0/s1
InChIKeyKUSAHFPGQRTPOH-DFTBRHRKSA-N
MW611.16 g/mol
LogP3.49
Rot. Bonds12

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

1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 70337580) has the molecular formula C29H37ClF2N4O4S and a molecular weight of 611.16 g/mol. Its IUPAC name is 1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID70337580
Molecular FormulaC29H37ClF2N4O4S
Molecular Weight611.16 g/mol
Exact Mass610.22
IUPAC Name1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)Cc3cccc(Cl)c3)CCN2)CC1=O
InChIInChI=1S/C29H37ClF2N4O4S/c1-2-3-8-35-17-22(14-28(35)37)29(38)34-26(13-21-11-24(31)15-25(32)12-21)16-27-18-36(9-7-33-27)41(39,40)19-20-5-4-6-23(30)10-20/h4-6,10-12,15,22,26-27,33H,2-3,7-9,13-14,16-19H2,1H3,(H,34,38)/t22?,26?,27-/m0/s1
InChIKeyKUSAHFPGQRTPOH-DFTBRHRKSA-N
XLogP3.49
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.16
LogP ≤ 53.49
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-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide (CID 70337580) is 1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide is CCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(S(=O)(=O)Cc3cccc(Cl)c3)CCN2)CC1=O.
What is the InChIKey of 1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is KUSAHFPGQRTPOH-DFTBRHRKSA-N. The full InChI is InChI=1S/C29H37ClF2N4O4S/c1-2-3-8-35-17-22(14-28(35)37)29(38)34-26(13-21-11-24(31)15-25(32)12-21)16-27-18-36(9-7-33-27)41(39,40)19-20-5-4-6-23(30)10-20/h4-6,10-12,15,22,26-27,33H,2-3,7-9,13-14,16-19H2,1H3,(H,34,38)/t22?,26?,27-/m0/s1.
What are the key properties of 1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide?
1-butyl-N-[1-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 611.16 g/mol, XLogP of 3.49, 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-[(2S)-4-[(3-chlorophenyl)methylsulfonyl]piperazin-2-yl]-3-(3,5-difluorophenyl)propan-2-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 70337580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).