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

C26H24F6N4O3S — CID 42626020

IUPAC[4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCc1[nH]ncc1-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/C26H24F6N4O3S/c1-15-23(14-33-34-15)17-10-19(26(30,31)32)12-20(11-17)40(38,39)36-8-6-35(7-9-36)24(37)22-13-21(22)16-2-4-18(5-3-16)25(27,28)29/h2-5,10-12,14,21-22H,6-9,13H2,1H3,(H,33,34)/t21-,22+/m0/s1
InChIKeyMPCLARAFXPQZQF-FCHUYYIVSA-N
MW586.56 g/mol
LogP5.06
Rot. Bonds5

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

[4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42626020) has the molecular formula C26H24F6N4O3S and a molecular weight of 586.56 g/mol. Its IUPAC name is [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42626020
Molecular FormulaC26H24F6N4O3S
Molecular Weight586.56 g/mol
Exact Mass586.15
IUPAC Name[4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCc1[nH]ncc1-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/C26H24F6N4O3S/c1-15-23(14-33-34-15)17-10-19(26(30,31)32)12-20(11-17)40(38,39)36-8-6-35(7-9-36)24(37)22-13-21(22)16-2-4-18(5-3-16)25(27,28)29/h2-5,10-12,14,21-22H,6-9,13H2,1H3,(H,33,34)/t21-,22+/m0/s1
InChIKeyMPCLARAFXPQZQF-FCHUYYIVSA-N
XLogP5.06
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42626020) is [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is Cc1[nH]ncc1-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-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is MPCLARAFXPQZQF-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H24F6N4O3S/c1-15-23(14-33-34-15)17-10-19(26(30,31)32)12-20(11-17)40(38,39)36-8-6-35(7-9-36)24(37)22-13-21(22)16-2-4-18(5-3-16)25(27,28)29/h2-5,10-12,14,21-22H,6-9,13H2,1H3,(H,33,34)/t21-,22+/m0/s1.
What are the key properties of [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 586.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(5-methyl-1H-pyrazol-4-yl)-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42626020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).