ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate

C29H22F6N2O3 — CID 58874780

IUPACethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)c1ccccc1
InChIInChI=1S/C29H22F6N2O3/c1-2-40-26(38)16-25(17-6-4-3-5-7-17)37-27(39)19-9-11-23-18(12-19)8-10-24(36-23)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h3-15,25H,2,16H2,1H3,(H,37,39)
InChIKeyRIKLTEXAFPXQID-UHFFFAOYSA-N
MW560.49 g/mol
LogP7.36
Rot. Bonds7

About ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate

ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate (PubChem CID 58874780) has the molecular formula C29H22F6N2O3 and a molecular weight of 560.49 g/mol. Its IUPAC name is ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate
PubChem CID58874780
Molecular FormulaC29H22F6N2O3
Molecular Weight560.49 g/mol
Exact Mass560.15
IUPAC Nameethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)c1ccccc1
InChIInChI=1S/C29H22F6N2O3/c1-2-40-26(38)16-25(17-6-4-3-5-7-17)37-27(39)19-9-11-23-18(12-19)8-10-24(36-23)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h3-15,25H,2,16H2,1H3,(H,37,39)
InChIKeyRIKLTEXAFPXQID-UHFFFAOYSA-N
XLogP7.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.49
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate 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

N-[(1S)-2-methoxy-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 160909901
methyl 3-benzamido-3-[4-(trifluoromethyl)phenyl]propanoate
CID 18797714
ethyl 3-[(3-amino-4-methoxybenzoyl)amino]-3-phenylpropanoate
CID 18323152
ethyl (3S)-3-(4-bromophenyl)-3-[(2-phenyl-3H-benzimidazole-5-carbonyl)amino]propanoate
CID 166335294
methyl 3-(4-phenylphenyl)-3-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 69400035
N-[(1S)-2-(dibutylamino)-1-phenylethyl]-2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carboxamide
CID 157208298
ethyl (3S)-3-benzamido-3-(4-ethoxyphenyl)propanoate
CID 7310443
methyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]thiophene-2-carboxylate
CID 58874793
methyl (2S)-2-phenyl-2-[[2-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]quinoline-6-carbonyl]amino]acetate
CID 59710991
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate (CID 58874780) is ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)c1ccc2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)ccc2c1)c1ccccc1.
What is the InChIKey of ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is RIKLTEXAFPXQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F6N2O3/c1-2-40-26(38)16-25(17-6-4-3-5-7-17)37-27(39)19-9-11-23-18(12-19)8-10-24(36-23)20-13-21(28(30,31)32)15-22(14-20)29(33,34)35/h3-15,25H,2,16H2,1H3,(H,37,39).
What are the key properties of ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate?
ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 560.49 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[3,5-bis(trifluoromethyl)phenyl]quinoline-6-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 58874780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).