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

C24H24F6N2O4S — CID 42625548

IUPAC[4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CCO)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H24F6N2O4S/c25-23(26,27)17-3-1-16(2-4-17)20-14-21(20)22(34)31-6-8-32(9-7-31)37(35,36)19-12-15(5-10-33)11-18(13-19)24(28,29)30/h1-4,11-13,20-21,33H,5-10,14H2/t20-,21+/m0/s1
InChIKeyNMHBCKSEEDBPJP-LEWJYISDSA-N
MW550.52 g/mol
LogP3.90
Rot. Bonds6

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

[4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625548) has the molecular formula C24H24F6N2O4S and a molecular weight of 550.52 g/mol. Its IUPAC name is [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625548
Molecular FormulaC24H24F6N2O4S
Molecular Weight550.52 g/mol
Exact Mass550.14
IUPAC Name[4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESO=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CCO)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H24F6N2O4S/c25-23(26,27)17-3-1-16(2-4-17)20-14-21(20)22(34)31-6-8-32(9-7-31)37(35,36)19-12-15(5-10-33)11-18(13-19)24(28,29)30/h1-4,11-13,20-21,33H,5-10,14H2/t20-,21+/m0/s1
InChIKeyNMHBCKSEEDBPJP-LEWJYISDSA-N
XLogP3.90
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.52
LogP ≤ 53.90
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
1-(4-(3,5-Bis(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)-2-(4-(trifluoromethyl)phenyl)ethanone
CID 42625791
(4-(3-cyclopropyl-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625464
(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
(4-(3-(2-hydroxypropan-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625945
1-[4-[3,5-Bis(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24944639
1-(4-Trifluoromethylphenylacetyl)-4-(3-ethenyl-5-trifluoromethylphenylsulfonyl)piperazine
CID 24945234
2-[3-[4-[2-[4-(Trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 57733063
2-[3-[(2S)-2,6-dimethyl-4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 57733070
2-[3-[4-[2-[3-Fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 57733081
2-[3-Methyl-5-[4-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]sulfonylphenyl]acetic acid
CID 57733082

Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625548) is [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is O=C([C@@H]1C[C@H]1c1ccc(C(F)(F)F)cc1)N1CCN(S(=O)(=O)c2cc(CCO)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is NMHBCKSEEDBPJP-LEWJYISDSA-N. The full InChI is InChI=1S/C24H24F6N2O4S/c25-23(26,27)17-3-1-16(2-4-17)20-14-21(20)22(34)31-6-8-32(9-7-31)37(35,36)19-12-15(5-10-33)11-18(13-19)24(28,29)30/h1-4,11-13,20-21,33H,5-10,14H2/t20-,21+/m0/s1.
What are the key properties of [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 550.52 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-hydroxyethyl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).