methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate

C25H20F6N2O3 — CID 10301117

IUPACmethyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C)c(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H20F6N2O3/c1-14-5-3-4-6-18(14)19-12-21(23(35)36-2)33-13-20(19)22(34)32-8-7-15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h3-6,9-13H,7-8H2,1-2H3,(H,32,34)
InChIKeyLMEUGLKICLPXMG-UHFFFAOYSA-N
MW510.43 g/mol
LogP5.85
Rot. Bonds6

About methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate

methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate (PubChem CID 10301117) has the molecular formula C25H20F6N2O3 and a molecular weight of 510.43 g/mol. Its IUPAC name is methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate
PubChem CID10301117
Molecular FormulaC25H20F6N2O3
Molecular Weight510.43 g/mol
Exact Mass510.14
IUPAC Namemethyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2C)c(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C25H20F6N2O3/c1-14-5-3-4-6-18(14)19-12-21(23(35)36-2)33-13-20(19)22(34)32-8-7-15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h3-6,9-13H,7-8H2,1-2H3,(H,32,34)
InChIKeyLMEUGLKICLPXMG-UHFFFAOYSA-N
XLogP5.85
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

S9947
CID 656730
Sovesudil
CID 68245749
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
Methyl 4''-[({[1-({[5-(trifluoromethyl)pyridin-3-yl]carbonyl}amino)cyclopropyl]-carbonyl}amino)methyl]biphenyl-2-carboxylate
CID 11620238
[6,6''-Dimethyl-2''-(2-pyridin-2-yl-ethylcarbamoyl)-biphenyl-2-ylmethyl]-carbamic acid benzyl ester
CID 11827109
3-(4-Fluorophenyl)-1-methyl-4-(4-pyridinyl)-5-(1,2,3,6-tetrahydro-4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 44419781
Methyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379585
Methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379691
N-(cyclobutylmethyl)-3-[[4-(methoxymethyl)naphthalene-1-carbonyl]amino]pyridine-2-carboxamide
CID 58973398
Pentyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115472
Butyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115480
Propyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115506

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate (CID 10301117) is methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate is COC(=O)c1cc(-c2ccccc2C)c(C(=O)NCCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
The InChIKey is LMEUGLKICLPXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F6N2O3/c1-14-5-3-4-6-18(14)19-12-21(23(35)36-2)33-13-20(19)22(34)32-8-7-15-9-16(24(26,27)28)11-17(10-15)25(29,30)31/h3-6,9-13H,7-8H2,1-2H3,(H,32,34).
What are the key properties of methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate?
methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate has a molecular weight of 510.43 g/mol, XLogP of 5.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[3,5-bis(trifluoromethyl)phenyl]ethylcarbamoyl]-4-(2-methylphenyl)pyridine-2-carboxylate is sourced from PubChem (CID 10301117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).