ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate

C29H35F3N2O5S — CID 123729276

IUPACethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(CCS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C29H35F3N2O5S/c1-2-39-28(36)33-17-18-34(26(20-33)22-6-4-3-5-7-22)27(35)23-10-8-21(9-11-23)16-19-40(37,38)25-14-12-24(13-15-25)29(30,31)32/h3-7,12-15,21,23,26H,2,8-11,16-20H2,1H3
InChIKeyRFKZOFRFGSDYDQ-UHFFFAOYSA-N
MW580.67 g/mol
LogP5.72
Rot. Bonds7

About ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate

ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate (PubChem CID 123729276) has the molecular formula C29H35F3N2O5S and a molecular weight of 580.67 g/mol. Its IUPAC name is ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate
PubChem CID123729276
Molecular FormulaC29H35F3N2O5S
Molecular Weight580.67 g/mol
Exact Mass580.22
IUPAC Nameethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C2CCC(CCS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C(c2ccccc2)C1
InChIInChI=1S/C29H35F3N2O5S/c1-2-39-28(36)33-17-18-34(26(20-33)22-6-4-3-5-7-22)27(35)23-10-8-21(9-11-23)16-19-40(37,38)25-14-12-24(13-15-25)29(30,31)32/h3-7,12-15,21,23,26H,2,8-11,16-20H2,1H3
InChIKeyRFKZOFRFGSDYDQ-UHFFFAOYSA-N
XLogP5.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,6R)-6-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperidine-3-carboxylic acid
CID 53238039
tert-butyl 3-(trifluoromethyl)-4-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]cyclohexanecarbonyl]piperazine-1-carboxylate
CID 53237814
(1-ethylsulfonylpiperidin-4-yl)-(4-methyl-2-phenylpiperazin-1-yl)methanone
CID 51266743
benzyl 4-[4-[(1,4-dimethyl-2,3-dihydropyrido[2,3-b]pyrazin-7-yl)sulfonylamino]cyclohexanecarbonyl]-3-phenylpiperazine-1-carboxylate
CID 90216812
1-[(3S)-4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 95828293
1-[4-acetyl-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 110258666
tert-butyl (3S)-3-phenyl-4-[4-(quinolin-3-ylsulfonylamino)cyclohexanecarbonyl]piperazine-1-carboxylate
CID 90216946
3-(benzenesulfonyl)-1-(4-methyl-3-phenylpiperazin-1-yl)propan-1-one
CID 110416820
tert-butyl 4-[(2R)-4-methyl-2-phenylpiperazine-1-carbonyl]piperidine-1-carboxylate
CID 30665594
1-[(3S)-4-(oxane-4-carbonyl)-3-phenylpiperazin-1-yl]ethanone
CID 124947252
ethyl 2-phenylpiperidine-1-carboxylate
CID 12791774
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175

Frequently Asked Questions

What is the IUPAC name of ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate (CID 123729276) is ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C2CCC(CCS(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)C(c2ccccc2)C1.
What is the InChIKey of ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate?
The InChIKey is RFKZOFRFGSDYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O5S/c1-2-39-28(36)33-17-18-34(26(20-33)22-6-4-3-5-7-22)27(35)23-10-8-21(9-11-23)16-19-40(37,38)25-14-12-24(13-15-25)29(30,31)32/h3-7,12-15,21,23,26H,2,8-11,16-20H2,1H3.
What are the key properties of ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate?
ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate has a molecular weight of 580.67 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-phenyl-4-[4-[2-[4-(trifluoromethyl)phenyl]sulfonylethyl]cyclohexanecarbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 123729276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).