[4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

C24H23F7N2O4S — CID 87692747

IUPAC[4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CF)cc(C(O)C(F)(F)F)c2)CC1
InChIInChI=1S/C24H23F7N2O4S/c25-13-14-9-16(21(34)24(29,30)31)11-18(10-14)38(36,37)33-7-5-32(6-8-33)22(35)20-12-19(20)15-1-3-17(4-2-15)23(26,27)28/h1-4,9-11,19-21,34H,5-8,12-13H2
InChIKeySUKONXOVNZWDIM-UHFFFAOYSA-N
MW568.51 g/mol
LogP4.41
Rot. Bonds6

About [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone

[4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 87692747) has the molecular formula C24H23F7N2O4S and a molecular weight of 568.51 g/mol. Its IUPAC name is [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID87692747
Molecular FormulaC24H23F7N2O4S
Molecular Weight568.51 g/mol
Exact Mass568.13
IUPAC Name[4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CF)cc(C(O)C(F)(F)F)c2)CC1
InChIInChI=1S/C24H23F7N2O4S/c25-13-14-9-16(21(34)24(29,30)31)11-18(10-14)38(36,37)33-7-5-32(6-8-33)22(35)20-12-19(20)15-1-3-17(4-2-15)23(26,27)28/h1-4,9-11,19-21,34H,5-8,12-13H2
InChIKeySUKONXOVNZWDIM-UHFFFAOYSA-N
XLogP4.41
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 87692747) is [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C(C1CC1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CF)cc(C(O)C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is SUKONXOVNZWDIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F7N2O4S/c25-13-14-9-16(21(34)24(29,30)31)11-18(10-14)38(36,37)33-7-5-32(6-8-33)22(35)20-12-19(20)15-1-3-17(4-2-15)23(26,27)28/h1-4,9-11,19-21,34H,5-8,12-13H2.
What are the key properties of [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 568.51 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(fluoromethyl)-5-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 87692747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).