(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

C33H33ClF3N5O3S2 — CID 66832602

IUPAC(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccc3)CC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C33H33ClF3N5O3S2/c34-29-12-13-31(46-29)47(44,45)42-14-4-7-28(42)32(43)38-21-24-19-27(25-8-10-26(11-9-25)33(35,36)37)39-30(20-24)41-17-15-40(16-18-41)22-23-5-2-1-3-6-23/h1-3,5-6,8-13,19-20,28H,4,7,14-18,21-22H2,(H,38,43)/t28-/m0/s1
InChIKeySGKYUBXCFSYZSA-NDEPHWFRSA-N
MW704.24 g/mol
LogP6.27
Rot. Bonds9

About (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 66832602) has the molecular formula C33H33ClF3N5O3S2 and a molecular weight of 704.24 g/mol. Its IUPAC name is (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
PubChem CID66832602
Molecular FormulaC33H33ClF3N5O3S2
Molecular Weight704.24 g/mol
Exact Mass703.17
IUPAC Name(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccc3)CC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1
InChIInChI=1S/C33H33ClF3N5O3S2/c34-29-12-13-31(46-29)47(44,45)42-14-4-7-28(42)32(43)38-21-24-19-27(25-8-10-26(11-9-25)33(35,36)37)39-30(20-24)41-17-15-40(16-18-41)22-23-5-2-1-3-6-23/h1-3,5-6,8-13,19-20,28H,4,7,14-18,21-22H2,(H,38,43)/t28-/m0/s1
InChIKeySGKYUBXCFSYZSA-NDEPHWFRSA-N
XLogP6.27
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.24
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 66832378
1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 77451319
1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 75298521
1-[(2S)-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidin-2-yl]-3-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propan-1-one
CID 153220318
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-(1-phenylethylamino)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-2,5-dihydropyrrole-2-carboxamide
CID 66833023
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-(2-pyrrolidin-1-ylethoxy)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
CID 88576641
4,4-difluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 90836975
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 118467207
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[3-[3-(trifluoromethoxy)phenoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118413611
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-N-[[2-[[3-(trifluoromethyl)phenoxy]methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 118467196
1-(5-chlorothiophen-2-yl)sulfonyl-N-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 42937620
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide (CID 66832602) is (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)nc(N2CCN(Cc3ccccc3)CC2)c1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1.
What is the InChIKey of (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is SGKYUBXCFSYZSA-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H33ClF3N5O3S2/c34-29-12-13-31(46-29)47(44,45)42-14-4-7-28(42)32(43)38-21-24-19-27(25-8-10-26(11-9-25)33(35,36)37)39-30(20-24)41-17-15-40(16-18-41)22-23-5-2-1-3-6-23/h1-3,5-6,8-13,19-20,28H,4,7,14-18,21-22H2,(H,38,43)/t28-/m0/s1.
What are the key properties of (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 704.24 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-(4-benzylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]-4-pyridinyl]methyl]-1-(5-chlorothiophen-2-yl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 66832602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).