[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone

C31H33ClF3N3O3S — CID 25188392

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESCc1ccccc1[C@H]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C31H33ClF3N3O3S/c1-21-7-3-4-8-24(21)25-13-14-38(42(40,41)29-10-6-5-9-27(29)31(33,34)35)20-26(25)30(39)37-17-15-36(16-18-37)28-19-23(32)12-11-22(28)2/h3-12,19,25-26H,13-18,20H2,1-2H3/t25-,26-/m1/s1
InChIKeyYWGVVUAVZAAAQW-CLJLJLNGSA-N
MW620.14 g/mol
LogP6.12
Rot. Bonds5

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone (PubChem CID 25188392) has the molecular formula C31H33ClF3N3O3S and a molecular weight of 620.14 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
PubChem CID25188392
Molecular FormulaC31H33ClF3N3O3S
Molecular Weight620.14 g/mol
Exact Mass619.19
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
SMILESCc1ccccc1[C@H]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1
InChIInChI=1S/C31H33ClF3N3O3S/c1-21-7-3-4-8-24(21)25-13-14-38(42(40,41)29-10-6-5-9-27(29)31(33,34)35)20-26(25)30(39)37-17-15-36(16-18-37)28-19-23(32)12-11-22(28)2/h3-12,19,25-26H,13-18,20H2,1-2H3/t25-,26-/m1/s1
InChIKeyYWGVVUAVZAAAQW-CLJLJLNGSA-N
XLogP6.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.14
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone 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

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
CID 25187576
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[(1S,2R)-2-methylcyclopropyl]-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925234
(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid
CID 123903127
[(3S)-1-(benzenesulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 27151971
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
4-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-ol
CID 103896734
[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 22430710
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(3S,4R)-4-(2-methylphenyl)piperidin-3-yl]methanone
CID 68730574
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
(3S,4S)-3-hydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 135116728
[(3S)-1-benzylsulfonylpiperidin-3-yl]-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methanone
CID 92641361

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone (CID 25188392) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone is Cc1ccccc1[C@H]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)C[C@H]1C(=O)N1CCN(c2cc(Cl)ccc2C)CC1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
The InChIKey is YWGVVUAVZAAAQW-CLJLJLNGSA-N. The full InChI is InChI=1S/C31H33ClF3N3O3S/c1-21-7-3-4-8-24(21)25-13-14-38(42(40,41)29-10-6-5-9-27(29)31(33,34)35)20-26(25)30(39)37-17-15-36(16-18-37)28-19-23(32)12-11-22(28)2/h3-12,19,25-26H,13-18,20H2,1-2H3/t25-,26-/m1/s1.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone has a molecular weight of 620.14 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 25188392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).