benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate

C21H17F3N2O2 — CID 78018702

IUPACbenzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ccccn1)OCc1ccccc1
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)17-11-9-16(10-12-17)19(18-8-4-5-13-25-18)26-20(27)28-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,26,27)
InChIKeyZSWGBRLVJFFZIC-UHFFFAOYSA-N
MW386.37 g/mol
LogP5.12
Rot. Bonds5

About benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate

benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate (PubChem CID 78018702) has the molecular formula C21H17F3N2O2 and a molecular weight of 386.37 g/mol. Its IUPAC name is benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate
PubChem CID78018702
Molecular FormulaC21H17F3N2O2
Molecular Weight386.37 g/mol
Exact Mass386.12
IUPAC Namebenzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate
SMILESO=C(NC(c1ccc(C(F)(F)F)cc1)c1ccccn1)OCc1ccccc1
InChIInChI=1S/C21H17F3N2O2/c22-21(23,24)17-11-9-16(10-12-17)19(18-8-4-5-13-25-18)26-20(27)28-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,26,27)
InChIKeyZSWGBRLVJFFZIC-UHFFFAOYSA-N
XLogP5.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.37
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(R)-6-(3-hydroxypropyl)-6-phenyl-3-((S)-1-(4-(pyridin-2-yl)phenyl)ethyl)-1,3-oxazinan-2-one
CID 58109704
Carbamic acid, (1-(((3,3-difluoro-2-oxo-5-phenyl-1-(phenylmethyl)pentyl)amino)carbonyl)-2-methylpropyl)-, 2-pyridinylmethyl ester, (S-(R*,R*))-
CID 452982
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CID 452984
benzyl N-pyridin-3-ylcarbamate
CID 4323589
4-Methylbenzyl (3-pyridinylmethyl)carbamate
CID 1500306
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CID 9858476
(3-{4-[Cyano-(2-methyl-pyridin-3-yl)-methyl]-piperazin-1-yl}-3-oxo-1-phenyl-propyl)-carbamic acid benzyl ester
CID 10097385
(4R,5R)-5-phenyl-4-[4-(2-phenylethynyl)-2-pyridinyl]-1,3-oxazolidin-2-one
CID 69086317
(4R,5R)-5-Phenyl-4-(2-(phenylethynyl)pyridin-4-yl)oxazolidin-2-one
CID 69093438
(4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 69093815

Frequently Asked Questions

What is the IUPAC name of benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate (CID 78018702) is benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate is O=C(NC(c1ccc(C(F)(F)F)cc1)c1ccccn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
The InChIKey is ZSWGBRLVJFFZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O2/c22-21(23,24)17-11-9-16(10-12-17)19(18-8-4-5-13-25-18)26-20(27)28-14-15-6-2-1-3-7-15/h1-13,19H,14H2,(H,26,27).
What are the key properties of benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate?
benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate has a molecular weight of 386.37 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[pyridin-2-yl-[4-(trifluoromethyl)phenyl]methyl]carbamate is sourced from PubChem (CID 78018702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).