ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate

C27H24F6N2O4 — CID 18387321

IUPACethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C)c(-c2ccccc2)c1C(=O)N(CCO)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F6N2O4/c1-3-39-25(38)23-22(21(16(2)14-34-23)18-7-5-4-6-8-18)24(37)35(9-10-36)15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h4-8,11-14,36H,3,9-10,15H2,1-2H3
InChIKeyASRABOKAKYQXLH-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.91
Rot. Bonds8

About ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate

ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate (PubChem CID 18387321) has the molecular formula C27H24F6N2O4 and a molecular weight of 554.49 g/mol. Its IUPAC name is ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate
PubChem CID18387321
Molecular FormulaC27H24F6N2O4
Molecular Weight554.49 g/mol
Exact Mass554.16
IUPAC Nameethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate
SMILESCCOC(=O)c1ncc(C)c(-c2ccccc2)c1C(=O)N(CCO)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H24F6N2O4/c1-3-39-25(38)23-22(21(16(2)14-34-23)18-7-5-4-6-8-18)24(37)35(9-10-36)15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h4-8,11-14,36H,3,9-10,15H2,1-2H3
InChIKeyASRABOKAKYQXLH-UHFFFAOYSA-N
XLogP5.91
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-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

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide
CID 18387224
2-amino-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-5-phenylpyrimidine-4-carboxamide;N,N-dimethylformamide
CID 159797244
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[2-(dimethylamino)ethylamino]-N-methyl-5-phenylpyrimidine-4-carboxamide
CID 54244080
ethyl 3-iodo-5-(trifluoromethyl)pyridine-2-carboxylate
CID 133096652
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 142667584
N-benzyl-2-chloro-N-(2-hydroxyethyl)-4-phenylpyridine-3-carboxamide
CID 18387292
N-benzyl-N-(2-hydroxyethyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 78795967
ethyl 3-(difluoromethyl)-5-(trifluoromethyl)pyridine-2-carboxylate
CID 134664348
ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639656
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 5-pyridin-3-yl-3-(trifluoromethyl)pyridine-2-carboxylate
CID 46317787

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate (CID 18387321) is ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate is CCOC(=O)c1ncc(C)c(-c2ccccc2)c1C(=O)N(CCO)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate?
The InChIKey is ASRABOKAKYQXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F6N2O4/c1-3-39-25(38)23-22(21(16(2)14-34-23)18-7-5-4-6-8-18)24(37)35(9-10-36)15-17-11-19(26(28,29)30)13-20(12-17)27(31,32)33/h4-8,11-14,36H,3,9-10,15H2,1-2H3.
What are the key properties of ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate?
ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate has a molecular weight of 554.49 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-hydroxyethyl)carbamoyl]-5-methyl-4-phenylpyridine-2-carboxylate is sourced from PubChem (CID 18387321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).