N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate

C12H7F4N4O2- — CID 154502435

IUPACN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESO=C([O-])NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O2/c13-8-5-17-9(1-6(8)2-20-11(21)22)7-3-18-10(19-4-7)12(14,15)16/h1,3-5,20H,2H2,(H,21,22)/p-1
InChIKeyZMAOEBIYNSUICK-UHFFFAOYSA-M
MW315.21 g/mol
LogP1.13
Rot. Bonds3

About N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate

N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (PubChem CID 154502435) has the molecular formula C12H7F4N4O2- and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound NameN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
PubChem CID154502435
Molecular FormulaC12H7F4N4O2-
Molecular Weight315.21 g/mol
Exact Mass315.05
IUPAC NameN-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate
SMILESO=C([O-])NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F
InChIInChI=1S/C12H8F4N4O2/c13-8-5-17-9(1-6(8)2-20-11(21)22)7-3-18-10(19-4-7)12(14,15)16/h1,3-5,20H,2H2,(H,21,22)/p-1
InChIKeyZMAOEBIYNSUICK-UHFFFAOYSA-M
XLogP1.13
TPSA90.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 122489027
(2S,5R)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 137409504
(1R,2R,5S)-3-(4-fluorophenyl)sulfonyl-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 122514862
2,5-dimethylpyrrolidine;N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136742
tert-butyl (2S,5R)-2-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 139563945
1-(4-fluorocyclohexa-1,3-dien-1-yl)sulfonyl-3-(2-fluoroethyl)-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123808179
(2S,4R,5S)-4-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-5-methyl-1-pyridin-4-ylsulfonylpyrrolidine-2-carboxamide
CID 122534010
(5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide
CID 147200144
N-[[5-hydroxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]formamide
CID 145136522
N-[[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 144826437
[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
CID 118008127
4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[5-(2,2,2-trifluoroethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 122514814

Frequently Asked Questions

What is the IUPAC name of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate (CID 154502435) is N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is O=C([O-])NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F.
What is the InChIKey of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
The InChIKey is ZMAOEBIYNSUICK-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8F4N4O2/c13-8-5-17-9(1-6(8)2-20-11(21)22)7-3-18-10(19-4-7)12(14,15)16/h1,3-5,20H,2H2,(H,21,22)/p-1.
What are the key properties of N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate?
N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate has a molecular weight of 315.21 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 154502435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).