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

C25H22F6N4O3S — CID 42625946

IUPAC[4-[3-pyrazol-1-yl-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(-n3cccn3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H22F6N4O3S/c26-24(27,28)17-4-2-16(3-5-17)21-15-22(21)23(36)33-8-10-34(11-9-33)39(37,38)20-13-18(25(29,30)31)12-19(14-20)35-7-1-6-32-35/h1-7,12-14,21-22H,8-11,15H2/t21-,22+/m0/s1
InChIKeyBENPRQDIYAGAMQ-FCHUYYIVSA-N
MW572.53 g/mol
LogP4.55
Rot. Bonds5

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

[4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625946) has the molecular formula C25H22F6N4O3S and a molecular weight of 572.53 g/mol. Its IUPAC name is [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625946
Molecular FormulaC25H22F6N4O3S
Molecular Weight572.53 g/mol
Exact Mass572.13
IUPAC Name[4-[3-pyrazol-1-yl-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(-n3cccn3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H22F6N4O3S/c26-24(27,28)17-4-2-16(3-5-17)21-15-22(21)23(36)33-8-10-34(11-9-33)39(37,38)20-13-18(25(29,30)31)12-19(14-20)35-7-1-6-32-35/h1-7,12-14,21-22H,8-11,15H2/t21-,22+/m0/s1
InChIKeyBENPRQDIYAGAMQ-FCHUYYIVSA-N
XLogP4.55
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-(3-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625551
(4-(3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625636
(4-(3-(1H-1,2,3-triazol-1-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625635
N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71737676
[4-(2,5-Difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 17425719
[4-(2,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 17442306
[4-(3,4-Difluorophenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 17445023
N-[(1-phenylpyrazol-4-yl)methyl]-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 42033205
N-ethyl-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[(1R)-1-[2-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 71737687
N-ethyl-4-fluoro-1-(4-pyrazol-1-ylphenyl)sulfonyl-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71737694
N-cyclopropyl-N-[1-(2-pyrazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 23641675
N-cyclopropyl-N-[1-(4-pyrazol-1-ylbenzoyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 57580327

Frequently Asked Questions

What is the IUPAC name of [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625946) is [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-pyrazol-1-yl-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(-n3cccn3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is BENPRQDIYAGAMQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H22F6N4O3S/c26-24(27,28)17-4-2-16(3-5-17)21-15-22(21)23(36)33-8-10-34(11-9-33)39(37,38)20-13-18(25(29,30)31)12-19(14-20)35-7-1-6-32-35/h1-7,12-14,21-22H,8-11,15H2/t21-,22+/m0/s1.
What are the key properties of [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 572.53 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-pyrazol-1-yl-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).