ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate

C31H37F3N4O3 — CID 143820573

IUPACethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(C(=O)CCC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C31H37F3N4O3/c1-2-41-30(40)22-6-11-25(12-7-22)36-26-15-17-38(18-16-26)29(39)14-5-21-3-9-24(10-4-21)37-27-13-8-23(20-35)28(19-27)31(32,33)34/h6-8,11-13,19,21,24,26,36-37H,2-5,9-10,14-18H2,1H3
InChIKeyNRNLWBUQZNVSAH-UHFFFAOYSA-N
MW570.66 g/mol
LogP6.61
Rot. Bonds9

About ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate

ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate (PubChem CID 143820573) has the molecular formula C31H37F3N4O3 and a molecular weight of 570.66 g/mol. Its IUPAC name is ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
PubChem CID143820573
Molecular FormulaC31H37F3N4O3
Molecular Weight570.66 g/mol
Exact Mass570.28
IUPAC Nameethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC2CCN(C(=O)CCC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1
InChIInChI=1S/C31H37F3N4O3/c1-2-41-30(40)22-6-11-25(12-7-22)36-26-15-17-38(18-16-26)29(39)14-5-21-3-9-24(10-4-21)37-27-13-8-23(20-35)28(19-27)31(32,33)34/h6-8,11-13,19,21,24,26,36-37H,2-5,9-10,14-18H2,1H3
InChIKeyNRNLWBUQZNVSAH-UHFFFAOYSA-N
XLogP6.61
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate with MolForge

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Related Compounds

4-[[1-[2-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzenecarboximidamide
CID 144994150
ethyl 4-[[1-[2-[4-[4-methyl-3-(trifluoromethyl)anilino]cyclohexyl]oxyacetyl]piperidin-4-yl]amino]benzoate
CID 58118271
methane;4-[[1-[4-[4-[(4-methylphenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159473558
4-[[1-[4-[4-(4-methylphenyl)-1,4-diazepan-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 58576532
methane;4-[[1-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 159524081
ethyl 4-[(1-carbamoylpiperidin-4-yl)amino]benzoate
CID 43774396
4-[[1-[4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile;methane
CID 158700851
4-[[1-[4-[4-(6-methylquinolin-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90163050
4-[[1-[4-[4-(6-fluoronaphthalen-2-yl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 90149895
ethyl 4-[(1-methylpiperidin-4-yl)amino]benzoate
CID 43321731
1-[4-[4-ethynyl-3-(trifluoromethyl)anilino]piperidin-1-yl]-4-[1-(4-methylphenyl)piperidin-4-yl]butan-1-one
CID 130211433
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate (CID 143820573) is ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate is CCOC(=O)c1ccc(NC2CCN(C(=O)CCC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate?
The InChIKey is NRNLWBUQZNVSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N4O3/c1-2-41-30(40)22-6-11-25(12-7-22)36-26-15-17-38(18-16-26)29(39)14-5-21-3-9-24(10-4-21)37-27-13-8-23(20-35)28(19-27)31(32,33)34/h6-8,11-13,19,21,24,26,36-37H,2-5,9-10,14-18H2,1H3.
What are the key properties of ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate?
ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate has a molecular weight of 570.66 g/mol, XLogP of 6.61, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-[3-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]propanoyl]piperidin-4-yl]amino]benzoate is sourced from PubChem (CID 143820573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).