(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate

C15H11F3N2O3 — CID 86806491

IUPAC(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESNC(=O)c1cccc(COC(=O)c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)12-11(5-2-6-20-12)14(22)23-8-9-3-1-4-10(7-9)13(19)21/h1-7H,8H2,(H2,19,21)
InChIKeyMLMIHOSKACPYQC-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.56
Rot. Bonds4

About (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate

(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 86806491) has the molecular formula C15H11F3N2O3 and a molecular weight of 324.26 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID86806491
Molecular FormulaC15H11F3N2O3
Molecular Weight324.26 g/mol
Exact Mass324.07
IUPAC Name(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate
SMILESNC(=O)c1cccc(COC(=O)c2cccnc2C(F)(F)F)c1
InChIInChI=1S/C15H11F3N2O3/c16-15(17,18)12-11(5-2-6-20-12)14(22)23-8-9-3-1-4-10(7-9)13(19)21/h1-7H,8H2,(H2,19,21)
InChIKeyMLMIHOSKACPYQC-UHFFFAOYSA-N
XLogP2.56
TPSA82.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(dimethylamino)phenyl]methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 75496743
(3-carbamoylphenyl)methyl 2-aminobenzoate
CID 61322407
2-(trifluoromethyl)pyridine-3-carboxamide
CID 6425058
[3-(trifluoromethyl)phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3545378
(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
CID 61321979
(3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
CID 55634593
[4-(2-amino-2-oxoethyl)phenyl] 2-(trifluoromethyl)pyridine-3-carboxylate
CID 5092706
methyl 2-(trifluoromethyl)pyridine-3-carboxylate;dihydrochloride
CID 141197629
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
2-(trifluoromethyl)pyridine-3-carbohydrazide
CID 67037194
3-[(2-carbamoylphenoxy)methyl]benzoic acid
CID 24691110
3-[(4-fluorophenoxy)methyl]benzamide
CID 47027867

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate (CID 86806491) is (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate is NC(=O)c1cccc(COC(=O)c2cccnc2C(F)(F)F)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is MLMIHOSKACPYQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3/c16-15(17,18)12-11(5-2-6-20-12)14(22)23-8-9-3-1-4-10(7-9)13(19)21/h1-7H,8H2,(H2,19,21).
What are the key properties of (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate?
(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 324.26 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 86806491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).