[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C23H22F6N2O3S — CID 89296746

IUPAC[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H22F6N2O3S/c1-14-10-17(23(27,28)29)12-18(11-14)35(33,34)31-8-6-30(7-9-31)21(32)20-13-19(20)15-2-4-16(5-3-15)22(24,25)26/h2-5,10-12,19-20H,6-9,13H2,1H3
InChIKeyZBEIQLYSKYSCFP-UHFFFAOYSA-N
MW520.50 g/mol
LogP4.67
Rot. Bonds4

About [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 89296746) has the molecular formula C23H22F6N2O3S and a molecular weight of 520.50 g/mol. Its IUPAC name is [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID89296746
Molecular FormulaC23H22F6N2O3S
Molecular Weight520.50 g/mol
Exact Mass520.13
IUPAC Name[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C23H22F6N2O3S/c1-14-10-17(23(27,28)29)12-18(11-14)35(33,34)31-8-6-30(7-9-31)21(32)20-13-19(20)15-2-4-16(5-3-15)22(24,25)26/h2-5,10-12,19-20H,6-9,13H2,1H3
InChIKeyZBEIQLYSKYSCFP-UHFFFAOYSA-N
XLogP4.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 89296746) is [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is Cc1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)C3CC3c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is ZBEIQLYSKYSCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O3S/c1-14-10-17(23(27,28)29)12-18(11-14)35(33,34)31-8-6-30(7-9-31)21(32)20-13-19(20)15-2-4-16(5-3-15)22(24,25)26/h2-5,10-12,19-20H,6-9,13H2,1H3.
What are the key properties of [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 520.50 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 89296746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).