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

C25H26F6N2O4S — CID 42625945

IUPAC[4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCC(C)(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H26F6N2O4S/c1-23(2,35)17-11-18(25(29,30)31)13-19(12-17)38(36,37)33-9-7-32(8-10-33)22(34)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21,35H,7-10,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyQJGALWQWUHBBSK-LEWJYISDSA-N
MW564.55 g/mol
LogP4.59
Rot. Bonds5

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

[4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625945) has the molecular formula C25H26F6N2O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625945
Molecular FormulaC25H26F6N2O4S
Molecular Weight564.55 g/mol
Exact Mass564.15
IUPAC Name[4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCC(C)(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C25H26F6N2O4S/c1-23(2,35)17-11-18(25(29,30)31)13-19(12-17)38(36,37)33-9-7-32(8-10-33)22(34)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21,35H,7-10,14H2,1-2H3/t20-,21+/m0/s1
InChIKeyQJGALWQWUHBBSK-LEWJYISDSA-N
XLogP4.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.55
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-(3-Cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 24744027
(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625464
(4-(3-hydroxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625465
(4-(3-(2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625548
(4-(3-(1,1-difluoro-2-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625549
(4-(3-(2,2,2-trifluoro-1-hydroxyethyl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625550
US9771320, Example 172
CID 118220934
US9771320, Example 173
CID 118220935
cyclopropyl-[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24764820
cyclopropyl-[(3S)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24764911
[(3R)-3-methyl-4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]-(1-phenylcyclopropyl)methanone
CID 24764913
Cyclopropyl-[4-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 24764914

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625945) is [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is CC(C)(O)c1cc(C(F)(F)F)cc(S(=O)(=O)N2CCN(C(=O)[C@@H]3C[C@H]3c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is QJGALWQWUHBBSK-LEWJYISDSA-N. The full InChI is InChI=1S/C25H26F6N2O4S/c1-23(2,35)17-11-18(25(29,30)31)13-19(12-17)38(36,37)33-9-7-32(8-10-33)22(34)21-14-20(21)15-3-5-16(6-4-15)24(26,27)28/h3-6,11-13,20-21,35H,7-10,14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 564.55 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).