[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone

C27H35ClFN3O3S — CID 25187576

IUPAC[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
SMILESCc1ccc([C@@H]2CCN(S(=O)(=O)C(C)C)C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(F)c1
InChIInChI=1S/C27H35ClFN3O3S/c1-18(2)36(34,35)32-10-9-22(23-8-5-19(3)15-25(23)29)24(17-32)27(33)31-13-11-30(12-14-31)26-16-21(28)7-6-20(26)4/h5-8,15-16,18,22,24H,9-14,17H2,1-4H3/t22-,24-/m0/s1
InChIKeyHYJKCRDWHOLVND-UPVQGACJSA-N
MW536.11 g/mol
LogP4.59
Rot. Bonds5

About [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone

[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone (PubChem CID 25187576) has the molecular formula C27H35ClFN3O3S and a molecular weight of 536.11 g/mol. Its IUPAC name is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
PubChem CID25187576
Molecular FormulaC27H35ClFN3O3S
Molecular Weight536.11 g/mol
Exact Mass535.21
IUPAC Name[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone
SMILESCc1ccc([C@@H]2CCN(S(=O)(=O)C(C)C)C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(F)c1
InChIInChI=1S/C27H35ClFN3O3S/c1-18(2)36(34,35)32-10-9-22(23-8-5-19(3)15-25(23)29)24(17-32)27(33)31-13-11-30(12-14-31)26-16-21(28)7-6-20(26)4/h5-8,15-16,18,22,24H,9-14,17H2,1-4H3/t22-,24-/m0/s1
InChIKeyHYJKCRDWHOLVND-UPVQGACJSA-N
XLogP4.59
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.11
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-3-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-4-(2-fluoro-4-methylphenyl)piperidine-1-carboxylic acid
CID 123903127
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4S)-4-(2-methylphenyl)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 25188392
[(3S,4R)-1-(3-chlorophenyl)sulfonyl-4-phenylpiperidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 68795171
[(3S,4R)-1-(3-chloro-4-fluorophenyl)sulfonyl-4-phenylpyrrolidin-3-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 59666152
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S)-1-(4-methylphenyl)sulfonylpiperidin-3-yl]methanone
CID 2210340
[4-(3-chlorophenyl)sulfonyl-1-(2-methylpropyl)piperazin-2-yl]-[4-(2,5-dimethylphenyl)piperazin-1-yl]methanone
CID 25185064
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(1-propan-2-ylimidazol-4-yl)sulfonylpiperidin-4-yl]methanone
CID 53085569
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3S,4R)-4-(4-fluorophenyl)piperidin-3-yl]methanone;hydrochloride
CID 68729570
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
(3S,4S)-3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-4-phenylpiperidine-1-carboxylic acid
CID 123443778
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
4-(5-chloro-2-methylphenyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 17424002

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone?
The IUPAC name of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone (CID 25187576) is [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone.
What is the SMILES notation for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone?
The canonical SMILES for [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone is Cc1ccc([C@@H]2CCN(S(=O)(=O)C(C)C)C[C@@H]2C(=O)N2CCN(c3cc(Cl)ccc3C)CC2)c(F)c1.
What is the InChIKey of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone?
The InChIKey is HYJKCRDWHOLVND-UPVQGACJSA-N. The full InChI is InChI=1S/C27H35ClFN3O3S/c1-18(2)36(34,35)32-10-9-22(23-8-5-19(3)15-25(23)29)24(17-32)27(33)31-13-11-30(12-14-31)26-16-21(28)7-6-20(26)4/h5-8,15-16,18,22,24H,9-14,17H2,1-4H3/t22-,24-/m0/s1.
What are the key properties of [4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone?
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone has a molecular weight of 536.11 g/mol, XLogP of 4.59, 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]-[(3R,4R)-4-(2-fluoro-4-methylphenyl)-1-propan-2-ylsulfonylpiperidin-3-yl]methanone is sourced from PubChem (CID 25187576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).