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

C23H22F6N2O4S — CID 42625863

IUPAC[4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCOc1cc(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/C23H22F6N2O4S/c1-35-17-10-16(23(27,28)29)11-18(12-17)36(33,34)31-8-6-30(7-9-31)21(32)20-13-19(20)14-2-4-15(5-3-14)22(24,25)26/h2-5,10-12,19-20H,6-9,13H2,1H3/t19-,20+/m0/s1
InChIKeyXCUBCBQJYZWYPN-VQTJNVASSA-N
MW536.49 g/mol
LogP4.37
Rot. Bonds5

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

[4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (PubChem CID 42625863) has the molecular formula C23H22F6N2O4S and a molecular weight of 536.49 g/mol. Its IUPAC name is [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.

Molecular Properties

Compound Name[4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
PubChem CID42625863
Molecular FormulaC23H22F6N2O4S
Molecular Weight536.49 g/mol
Exact Mass536.12
IUPAC Name[4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone
SMILESCOc1cc(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/C23H22F6N2O4S/c1-35-17-10-16(23(27,28)29)11-18(12-17)36(33,34)31-8-6-30(7-9-31)21(32)20-13-19(20)14-2-4-15(5-3-14)22(24,25)26/h2-5,10-12,19-20H,6-9,13H2,1H3/t19-,20+/m0/s1
InChIKeyXCUBCBQJYZWYPN-VQTJNVASSA-N
XLogP4.37
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.49
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-(3-isopropoxy-5-(trifluoromethyl)phenylsulfonyl)piperazin-1-yl)((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropyl)methanone
CID 42625864
(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-(4-Methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 16311462
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide
CID 45488224
N-[3-(difluoromethoxy)phenyl]sulfonyl-1-(3,3-diphenylpropanoyl)-2-methylazetidine-2-carboxamide
CID 49790996
N-[3-(difluoromethoxy)phenyl]sulfonyl-2-methyl-1-[2-(4-propan-2-ylphenyl)acetyl]azetidine-2-carboxamide
CID 49795449
1-{4-[(2,5-Dimethoxyphenyl)sulfonyl]piperazinyl}-3-phenylpropan-1-one
CID 2970314
2-(2-Methoxyphenyl)-1-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 4801602
3-(3,4-Dimethoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 16307135

Frequently Asked Questions

What is the IUPAC name of [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The IUPAC name of [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone (CID 42625863) is [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone.
What is the SMILES notation for [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The canonical SMILES for [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is COc1cc(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-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
The InChIKey is XCUBCBQJYZWYPN-VQTJNVASSA-N. The full InChI is InChI=1S/C23H22F6N2O4S/c1-35-17-10-16(23(27,28)29)11-18(12-17)36(33,34)31-8-6-30(7-9-31)21(32)20-13-19(20)14-2-4-15(5-3-14)22(24,25)26/h2-5,10-12,19-20H,6-9,13H2,1H3/t19-,20+/m0/s1.
What are the key properties of [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone?
[4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone has a molecular weight of 536.49 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-methoxy-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanone is sourced from PubChem (CID 42625863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).