methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate

C16H13F3N2O4 — CID 164543105

IUPACmethyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)OCc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C16H13F3N2O4/c1-24-14(22)12-8-7-11(13(20-12)16(17,18)19)21-15(23)25-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,21,23)
InChIKeyBJXZXZZZKMERHV-UHFFFAOYSA-N
MW354.28 g/mol
LogP3.64
Rot. Bonds4

About methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate

methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate (PubChem CID 164543105) has the molecular formula C16H13F3N2O4 and a molecular weight of 354.28 g/mol. Its IUPAC name is methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate
PubChem CID164543105
Molecular FormulaC16H13F3N2O4
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Namemethyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)OCc2ccccc2)c(C(F)(F)F)n1
InChIInChI=1S/C16H13F3N2O4/c1-24-14(22)12-8-7-11(13(20-12)16(17,18)19)21-15(23)25-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,21,23)
InChIKeyBJXZXZZZKMERHV-UHFFFAOYSA-N
XLogP3.64
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-phenylmethoxy-5-(trifluoromethyl)pyridine-2-carboxylate
CID 118023691
methyl 6-[4-(phenylmethoxycarbonylamino)phenyl]pyridine-2-carboxylate
CID 70701214
methyl 3-amino-4-(phenylmethoxycarbonylamino)benzoate
CID 146261827
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062
ethyl 2,6-dimethyl-5-(phenylmethoxycarbonylamino)pyridine-3-carboxylate
CID 4860708
benzyl N-[4-(trifluoromethyl)isoquinolin-5-yl]carbamate
CID 91286717
methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
methyl 1-phenyl-4-(phenylmethoxycarbonylamino)pyrazole-3-carboxylate
CID 176705772
benzyl N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 119005534
benzyl N-[4-cyano-2-(trifluoromethyl)-1,3-oxazol-5-yl]carbamate
CID 137347580
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882

Frequently Asked Questions

What is the IUPAC name of methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate (CID 164543105) is methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate is COC(=O)c1ccc(NC(=O)OCc2ccccc2)c(C(F)(F)F)n1.
What is the InChIKey of methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate?
The InChIKey is BJXZXZZZKMERHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N2O4/c1-24-14(22)12-8-7-11(13(20-12)16(17,18)19)21-15(23)25-9-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,21,23).
What are the key properties of methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate?
methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate has a molecular weight of 354.28 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(phenylmethoxycarbonylamino)-6-(trifluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 164543105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).