[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate

C27H28F6N2O5S — CID 42625466

IUPAC[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)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/C27H28F6N2O5S/c1-25(2,3)24(37)40-19-12-18(27(31,32)33)13-20(14-19)41(38,39)35-10-8-34(9-11-35)23(36)22-15-21(22)16-4-6-17(7-5-16)26(28,29)30/h4-7,12-14,21-22H,8-11,15H2,1-3H3/t21-,22+/m0/s1
InChIKeyKWOUEZYGBKYPPI-FCHUYYIVSA-N
MW606.59 g/mol
LogP5.31
Rot. Bonds5

About [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate

[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate (PubChem CID 42625466) has the molecular formula C27H28F6N2O5S and a molecular weight of 606.59 g/mol. Its IUPAC name is [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate
PubChem CID42625466
Molecular FormulaC27H28F6N2O5S
Molecular Weight606.59 g/mol
Exact Mass606.16
IUPAC Name[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)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/C27H28F6N2O5S/c1-25(2,3)24(37)40-19-12-18(27(31,32)33)13-20(14-19)41(38,39)35-10-8-34(9-11-35)23(36)22-15-21(22)16-4-6-17(7-5-16)26(28,29)30/h4-7,12-14,21-22H,8-11,15H2,1-3H3/t21-,22+/m0/s1
InChIKeyKWOUEZYGBKYPPI-FCHUYYIVSA-N
XLogP5.31
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.59
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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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-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 dimethylcarbamate
CID 42625547
3-(trifluoromethyl)-5-(4-((1R,2R)-2-(4-(trifluoromethyl)phenyl)cyclopropanecarbonyl)piperazin-1-ylsulfonyl)phenyl propionate
CID 42625865
Methyl 3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 146225052
methyl (2R,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 146225099
methyl (2S,3R)-3-[1'-[2,5-bis(trifluoromethyl)phenyl]sulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-7-yl]-3-cyclopropyl-2-methylpropanoate
CID 153277223
1-[4-(Benzenesulfonyl)piperazin-1-yl]-5-(3-butoxyphenyl)-5,5-difluoropentan-1-one
CID 161921578
3-Phenyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 24235726
3-(3-Methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859
(3S)-3-phenyl-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]butan-1-one
CID 25505547

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate (CID 42625466) is [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)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 [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate?
The InChIKey is KWOUEZYGBKYPPI-FCHUYYIVSA-N. The full InChI is InChI=1S/C27H28F6N2O5S/c1-25(2,3)24(37)40-19-12-18(27(31,32)33)13-20(14-19)41(38,39)35-10-8-34(9-11-35)23(36)22-15-21(22)16-4-6-17(7-5-16)26(28,29)30/h4-7,12-14,21-22H,8-11,15H2,1-3H3/t21-,22+/m0/s1.
What are the key properties of [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate?
[3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate has a molecular weight of 606.59 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)-5-[4-[(1R,2R)-2-[4-(trifluoromethyl)phenyl]cyclopropanecarbonyl]piperazin-1-yl]sulfonylphenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 42625466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).