[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone

C24H21ClF3N3O3S — CID 11489342

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C24H21ClF3N3O3S/c1-35(33,34)18-7-8-19(16-5-3-2-4-6-16)20(14-18)23(32)31-11-9-30(10-12-31)22-21(25)13-17(15-29-22)24(26,27)28/h2-8,13-15H,9-12H2,1H3
InChIKeyQMVCDYQONHRPIA-UHFFFAOYSA-N
MW523.96 g/mol
LogP4.79
Rot. Bonds4

About [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone (PubChem CID 11489342) has the molecular formula C24H21ClF3N3O3S and a molecular weight of 523.96 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
PubChem CID11489342
Molecular FormulaC24H21ClF3N3O3S
Molecular Weight523.96 g/mol
Exact Mass523.09
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C24H21ClF3N3O3S/c1-35(33,34)18-7-8-19(16-5-3-2-4-6-16)20(14-18)23(32)31-11-9-30(10-12-31)22-21(25)13-17(15-29-22)24(26,27)28/h2-8,13-15H,9-12H2,1H3
InChIKeyQMVCDYQONHRPIA-UHFFFAOYSA-N
XLogP4.79
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.96
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone (CID 11489342) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone is CS(=O)(=O)c1ccc(-c2ccccc2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1.
What is the InChIKey of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
The InChIKey is QMVCDYQONHRPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N3O3S/c1-35(33,34)18-7-8-19(16-5-3-2-4-6-16)20(14-18)23(32)31-11-9-30(10-12-31)22-21(25)13-17(15-29-22)24(26,27)28/h2-8,13-15H,9-12H2,1H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone has a molecular weight of 523.96 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-phenylphenyl)methanone is sourced from PubChem (CID 11489342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).