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

C23H26ClF3N4O3S — CID 59706420

IUPAC[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C23H26ClF3N4O3S/c1-35(33,34)17-5-6-20(29-7-3-2-4-8-29)18(14-17)22(32)31-11-9-30(10-12-31)21-19(24)13-16(15-28-21)23(25,26)27/h5-6,13-15H,2-4,7-12H2,1H3
InChIKeyMYGKIEUMQHQAKA-UHFFFAOYSA-N
MW531.00 g/mol
LogP4.11
Rot. Bonds4

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

[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (PubChem CID 59706420) has the molecular formula C23H26ClF3N4O3S and a molecular weight of 531.00 g/mol. Its IUPAC name is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
PubChem CID59706420
Molecular FormulaC23H26ClF3N4O3S
Molecular Weight531.00 g/mol
Exact Mass530.14
IUPAC Name[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCCCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)c1
InChIInChI=1S/C23H26ClF3N4O3S/c1-35(33,34)17-5-6-20(29-7-3-2-4-8-29)18(14-17)22(32)31-11-9-30(10-12-31)21-19(24)13-16(15-28-21)23(25,26)27/h5-6,13-15H,2-4,7-12H2,1H3
InChIKeyMYGKIEUMQHQAKA-UHFFFAOYSA-N
XLogP4.11
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.00
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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-piperidin-1-ylphenyl)methanone?
The IUPAC name of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone (CID 59706420) is [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone.
What is the SMILES notation for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
The canonical SMILES for [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone is CS(=O)(=O)c1ccc(N2CCCCC2)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-piperidin-1-ylphenyl)methanone?
The InChIKey is MYGKIEUMQHQAKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O3S/c1-35(33,34)17-5-6-20(29-7-3-2-4-8-29)18(14-17)22(32)31-11-9-30(10-12-31)21-19(24)13-16(15-28-21)23(25,26)27/h5-6,13-15H,2-4,7-12H2,1H3.
What are the key properties of [4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone?
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-piperidin-1-ylphenyl)methanone has a molecular weight of 531.00 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-piperidin-1-ylphenyl)methanone is sourced from PubChem (CID 59706420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).