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

C25H26F6N2O4S — CID 42625864

IUPAC[4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCC(C)Oc1cc(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/c1-15(2)37-19-11-18(25(29,30)31)12-20(13-19)38(35,36)33-9-7-32(8-10-33)23(34)22-14-21(22)16-3-5-17(6-4-16)24(26,27)28/h3-6,11-13,15,21-22H,7-10,14H2,1-2H3/t21-,22+/m0/s1
InChIKeyZJBPZPYUENLJHQ-FCHUYYIVSA-N
MW564.55 g/mol
LogP5.15
Rot. Bonds6

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

[4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625864) has the molecular formula C25H26F6N2O4S and a molecular weight of 564.55 g/mol. Its IUPAC name is [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625864
Molecular FormulaC25H26F6N2O4S
Molecular Weight564.55 g/mol
Exact Mass564.15
IUPAC Name[4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCC(C)Oc1cc(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/c1-15(2)37-19-11-18(25(29,30)31)12-20(13-19)38(35,36)33-9-7-32(8-10-33)23(34)22-14-21(22)16-3-5-17(6-4-16)24(26,27)28/h3-6,11-13,15,21-22H,7-10,14H2,1-2H3/t21-,22+/m0/s1
InChIKeyZJBPZPYUENLJHQ-FCHUYYIVSA-N
XLogP5.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(3-methoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625863
(4-(3-hydroxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625465
3-(trifluoromethyl)-5-(4-((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropanecarbonyl)piperazin-1-ylsulfonyl)phenyl pivalate
CID 42625466
3-(trifluoromethyl)-5-(4-((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropanecarbonyl)piperazin-1-ylsulfonyl)phenyl dimethylcarbamate
CID 42625547
3-(trifluoromethyl)-5-(4-((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropanecarbonyl)piperazin-1-ylsulfonyl)phenyl propionate
CID 42625865
3-(3,4-Dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 16307135
N,N-dimethyl-3-[4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl]benzenesulfonamide
CID 67168418
[4-(2,3-Dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
CID 123735218
1-[4-(Benzenesulfonyl)piperazin-1-yl]-5-(3-butoxyphenyl)-5,5-difluoropentan-1-one
CID 161921578
5-(2,5-Dimethylphenoxy)-2,2-dimethyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 174976937
5-[2,5-Bis(trifluoromethyl)phenoxy]-1-[4-(3-fluorophenyl)sulfonyl-3-methylpiperazin-1-yl]-2,2-dimethylpentan-1-one
CID 175467150
1-[4-(4-Fluorophenyl)sulfonylpiperazin-1-yl]-4-[3-(trifluoromethyl)phenoxy]butan-1-one
CID 175467157

Frequently Asked Questions

What is the IUPAC name of [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625864) is [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is CC(C)Oc1cc(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-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is ZJBPZPYUENLJHQ-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H26F6N2O4S/c1-15(2)37-19-11-18(25(29,30)31)12-20(13-19)38(35,36)33-9-7-32(8-10-33)23(34)22-14-21(22)16-3-5-17(6-4-16)24(26,27)28/h3-6,11-13,15,21-22H,7-10,14H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-propan-2-yloxy-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 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).