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

C25H22F6N4O3S — CID 42625636

IUPAC[4-[3-(1H-pyrazol-5-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(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H22F6N4O3S/c26-24(27,28)17-3-1-15(2-4-17)20-14-21(20)23(36)34-7-9-35(10-8-34)39(37,38)19-12-16(22-5-6-32-33-22)11-18(13-19)25(29,30)31/h1-6,11-13,20-21H,7-10,14H2,(H,32,33)/t20-,21+/m0/s1
InChIKeyFVKOQIAHRJRIQI-LEWJYISDSA-N
MW572.53 g/mol
LogP4.75
Rot. Bonds5

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

[4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625636) has the molecular formula C25H22F6N4O3S and a molecular weight of 572.53 g/mol. Its IUPAC name is [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625636
Molecular FormulaC25H22F6N4O3S
Molecular Weight572.53 g/mol
Exact Mass572.13
IUPAC Name[4-[3-(1H-pyrazol-5-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(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H22F6N4O3S/c26-24(27,28)17-3-1-15(2-4-17)20-14-21(20)23(36)34-7-9-35(10-8-34)39(37,38)19-12-16(22-5-6-32-33-22)11-18(13-19)25(29,30)31/h1-6,11-13,20-21H,7-10,14H2,(H,32,33)/t20-,21+/m0/s1
InChIKeyFVKOQIAHRJRIQI-LEWJYISDSA-N
XLogP4.75
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(3-(1H-pyrazol-1-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625946
(4-(3-(1H-pyrazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625949
(4-(3-(3-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42626020
(4-(3-(2H-1,2,3-triazol-4-yl)-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42626023
N-(cyclopropylmethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 118712537
N-(2-fluoroethyl)-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71771056
N-cyclopropyl-1-(1H-indazol-5-ylsulfonyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 71737787
[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 17509104
[4-(benzenesulfonyl)piperazin-1-yl]-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methanone
CID 17514781
(5-phenyl-1H-pyrazol-4-yl)-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 32148572
2-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-(1H-pyrazol-5-yl)-2-(4-sulfamoylphenyl)acetamide
CID 17780141
[4-[3-(2H-triazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 57896618

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625636) is [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(1H-pyrazol-5-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(-c3ccn[nH]3)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is FVKOQIAHRJRIQI-LEWJYISDSA-N. The full InChI is InChI=1S/C25H22F6N4O3S/c26-24(27,28)17-3-1-15(2-4-17)20-14-21(20)23(36)34-7-9-35(10-8-34)39(37,38)19-12-16(22-5-6-32-33-22)11-18(13-19)25(29,30)31/h1-6,11-13,20-21H,7-10,14H2,(H,32,33)/t20-,21+/m0/s1.
What are the key properties of [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(1H-pyrazol-5-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 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1H-pyrazol-5-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).