2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

C20H21F3N2O6 — CID 134464582

IUPAC2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nn1ccc(=O)c(OCc2ccccc2)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C20H21F3N2O6/c1-19(2,3)31-18(28)24-25-10-9-14(26)16(29-11-13-7-5-4-6-8-13)15(25)17(27)30-12-20(21,22)23/h4-10H,11-12H2,1-3H3,(H,24,28)
InChIKeyUQVNVKIGQPOVPT-UHFFFAOYSA-N
MW442.39 g/mol
LogP3.62
Rot. Bonds6

About 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate

2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (PubChem CID 134464582) has the molecular formula C20H21F3N2O6 and a molecular weight of 442.39 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
PubChem CID134464582
Molecular FormulaC20H21F3N2O6
Molecular Weight442.39 g/mol
Exact Mass442.14
IUPAC Name2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)Nn1ccc(=O)c(OCc2ccccc2)c1C(=O)OCC(F)(F)F
InChIInChI=1S/C20H21F3N2O6/c1-19(2,3)31-18(28)24-25-10-9-14(26)16(29-11-13-7-5-4-6-8-13)15(25)17(27)30-12-20(21,22)23/h4-10H,11-12H2,1-3H3,(H,24,28)
InChIKeyUQVNVKIGQPOVPT-UHFFFAOYSA-N
XLogP3.62
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-oxo-3-phenylmethoxy-2-(propan-2-ylcarbamoyl)-1-pyridinyl]carbamate
CID 168831893
(5,5-dimethoxypentylamino)methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 155298269
tert-butyl N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-4-oxo-3-phenylmethoxy-1-pyridinyl]carbamate
CID 163999089
ethyl 1-amino-4-oxo-3-phenylmethoxypyridine-2-carboxylate
CID 134464571
1-amino-4-oxo-3-phenylmethoxy-N-spiro[3.3]heptan-2-ylpyridine-2-carboxamide;tert-butyl 2-aminoacetate;tert-butyl N-[4-oxo-3-phenylmethoxy-2-(spiro[3.3]heptan-2-ylcarbamoyl)-1-pyridinyl]carbamate;ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate;ethyl 4-oxo-3-phenylmethoxypyran-2-carboxylate;iodoethane;methanol;1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylic acid;4-oxo-3-phenylmethoxypyran-2-carboxylic acid;spiro[3.3]heptan-2-amine
CID 161136902
N-methyl-4-oxo-3-phenylmethoxy-1-(2-phenylpent-4-en-2-ylamino)pyridine-2-carboxamide
CID 162689120
ethane;ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyphenyl]acetate
CID 156725209
tert-butyl N-(3-fluoro-4-phenylmethoxynaphthalen-2-yl)carbamate
CID 171099839
2-tert-butyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopyridine-3-carboxylic acid
CID 166680320
benzyl N-methyl-N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-4-yl]carbamate
CID 178100467
tert-butyl 4,6-dioxo-5-phenylmethoxyspiro[2H-pyrido[1,2-b]pyridazine-3,1'-cyclobutane]-1-carboxylate
CID 175032576
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate (CID 134464582) is 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is CC(C)(C)OC(=O)Nn1ccc(=O)c(OCc2ccccc2)c1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
The InChIKey is UQVNVKIGQPOVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O6/c1-19(2,3)31-18(28)24-25-10-9-14(26)16(29-11-13-7-5-4-6-8-13)15(25)17(27)30-12-20(21,22)23/h4-10H,11-12H2,1-3H3,(H,24,28).
What are the key properties of 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate?
2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate has a molecular weight of 442.39 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-3-phenylmethoxypyridine-2-carboxylate is sourced from PubChem (CID 134464582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).