[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone

C28H27ClF3N3O4S — CID 59666066

IUPAC[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@H]1c1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C28H27ClF3N3O4S/c29-25-8-4-5-9-26(25)33-14-16-34(17-15-33)27(36)24-19-35(18-23(24)20-6-2-1-3-7-20)40(37,38)22-12-10-21(11-13-22)39-28(30,31)32/h1-13,23-24H,14-19H2/t23-,24+/m0/s1
InChIKeyOVNRRKGWVWYOJY-BJKOFHAPSA-N
MW594.06 g/mol
LogP4.99
Rot. Bonds6

About [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone

[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone (PubChem CID 59666066) has the molecular formula C28H27ClF3N3O4S and a molecular weight of 594.06 g/mol. Its IUPAC name is [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
PubChem CID59666066
Molecular FormulaC28H27ClF3N3O4S
Molecular Weight594.06 g/mol
Exact Mass593.14
IUPAC Name[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone
SMILESO=C([C@@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@H]1c1ccccc1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C28H27ClF3N3O4S/c29-25-8-4-5-9-26(25)33-14-16-34(17-15-33)27(36)24-19-35(18-23(24)20-6-2-1-3-7-20)40(37,38)22-12-10-21(11-13-22)39-28(30,31)32/h1-13,23-24H,14-19H2/t23-,24+/m0/s1
InChIKeyOVNRRKGWVWYOJY-BJKOFHAPSA-N
XLogP4.99
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 42826014
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[(3S,4R)-1-(4-tert-butylphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 59666133
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-quinolin-8-ylsulfonylpyrrolidin-3-yl]methanone
CID 59666093
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[4-phenyl-1-(4-propylphenyl)sulfonylpyrrolidin-3-yl]methanone
CID 69401701
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-1-(3-methoxyphenyl)sulfonyl-4-phenylpyrrolidin-3-yl]methanone
CID 59666153
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
[1-(4,5-dibromothiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 69377935
(1-methylsulfonylpiperidin-3-yl)-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 55555598
[4-(2,5-dimethoxyphenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-propan-2-ylsulfonylpyrrolidin-3-yl]methanone
CID 59666122
[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2059106
cyclopropyl-[2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 55631115

Frequently Asked Questions

What is the IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone (CID 59666066) is [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone is O=C([C@@H]1CN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)C[C@H]1c1ccccc1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is OVNRRKGWVWYOJY-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H27ClF3N3O4S/c29-25-8-4-5-9-26(25)33-14-16-34(17-15-33)27(36)24-19-35(18-23(24)20-6-2-1-3-7-20)40(37,38)22-12-10-21(11-13-22)39-28(30,31)32/h1-13,23-24H,14-19H2/t23-,24+/m0/s1.
What are the key properties of [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone?
[4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 594.06 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-chlorophenyl)piperazin-1-yl]-[(3S,4R)-4-phenyl-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 59666066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).