ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate

C31H32F3N3O4 — CID 66677097

IUPACethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)CC1
InChIInChI=1S/C31H32F3N3O4/c1-4-41-30(40)21-15-17-37(18-16-21)23-13-14-27(26(19-23)29(39)36(2)3)35-28(38)25-8-6-5-7-24(25)20-9-11-22(12-10-20)31(32,33)34/h5-14,19,21H,4,15-18H2,1-3H3,(H,35,38)
InChIKeyXTKTYYVJSLPJFS-UHFFFAOYSA-N
MW567.61 g/mol
LogP6.11
Rot. Bonds7

About ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate

ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate (PubChem CID 66677097) has the molecular formula C31H32F3N3O4 and a molecular weight of 567.61 g/mol. Its IUPAC name is ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate
PubChem CID66677097
Molecular FormulaC31H32F3N3O4
Molecular Weight567.61 g/mol
Exact Mass567.23
IUPAC Nameethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)CC1
InChIInChI=1S/C31H32F3N3O4/c1-4-41-30(40)21-15-17-37(18-16-21)23-13-14-27(26(19-23)29(39)36(2)3)35-28(38)25-8-6-5-7-24(25)20-9-11-22(12-10-20)31(32,33)34/h5-14,19,21H,4,15-18H2,1-3H3,(H,35,38)
InChIKeyXTKTYYVJSLPJFS-UHFFFAOYSA-N
XLogP6.11
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.61
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[methyl-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]amino]-2-phenylacetate
CID 58741368
ethyl 1-[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]piperidine-2-carboxylate
CID 11192887
ethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-3-methylbutanoate
CID 70884998
methyl 2-[4-[3-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773935
ethyl 2-[[2-[1-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidin-4-yl]acetyl]amino]propanoate
CID 58869909
ethyl 4-[4-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]butanoyloxy]benzoate
CID 11607067
methyl 2-[4-[3-fluoro-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperazin-1-yl]-2-phenylacetate
CID 20773934
diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetyl]oxymethyl]-2-phenylpropanedioate;diethyl 2-(hydroxymethyl)-2-phenylpropanedioate;2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]acetic acid
CID 162242978
[3-oxo-2-phenyl-3-(propylamino)-2-(propylcarbamoyl)propyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465404
[4-(ethylamino)-3-(ethylcarbamoyl)-4-oxo-3-phenylbutyl] 2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetate
CID 57465405
2-O-[[3-(dimethylcarbamoyl)-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]methyl] 1-O,1-O-diethyl 1-phenylethane-1,1,2-tricarboxylate;molecular hydrogen
CID 143010248
ethyl 1-[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]piperidine-4-carboxylate
CID 59493152

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate (CID 66677097) is ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)CC1.
What is the InChIKey of ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate?
The InChIKey is XTKTYYVJSLPJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32F3N3O4/c1-4-41-30(40)21-15-17-37(18-16-21)23-13-14-27(26(19-23)29(39)36(2)3)35-28(38)25-8-6-5-7-24(25)20-9-11-22(12-10-20)31(32,33)34/h5-14,19,21H,4,15-18H2,1-3H3,(H,35,38).
What are the key properties of ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate?
ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate has a molecular weight of 567.61 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 66677097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).