benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate

C17H16F3N3O2 — CID 169472204

IUPACbenzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
SMILESNc1ncc(C=CCNC(=O)OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)14-9-13(10-23-15(14)21)7-4-8-22-16(24)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H2,21,23)(H,22,24)
InChIKeyXKQAXBLICUJUKX-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.62
Rot. Bonds5

About benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate

benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate (PubChem CID 169472204) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
PubChem CID169472204
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC Namebenzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
SMILESNc1ncc(C=CCNC(=O)OCc2ccccc2)cc1C(F)(F)F
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)14-9-13(10-23-15(14)21)7-4-8-22-16(24)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H2,21,23)(H,22,24)
InChIKeyXKQAXBLICUJUKX-UHFFFAOYSA-N
XLogP3.62
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472106
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472456
benzyl N-[3-(2-amino-5-methyl-3-pyridinyl)prop-2-enyl]carbamate
CID 169471246
benzyl N-[3-[3-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472117
benzyl N-[3-(3,5-difluorophenyl)prop-2-enyl]carbamate
CID 169471167
benzyl N-(3-pyrimidin-5-ylprop-2-enyl)carbamate
CID 169470986
benzyl N-[3-[3-methyl-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472094
benzyl N-[4-[4-amino-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170494665
benzyl N-[3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]carbamate
CID 169472177
benzyl N-[3-(2-pyrrolidin-1-ylpyrimidin-5-yl)prop-2-enyl]carbamate
CID 169472385
2-[5-[3-(phenylmethoxycarbonylamino)prop-1-enyl]-2-pyridinyl]acetic acid
CID 169472043
benzyl N-[3-[3-(trifluoromethylsulfanyl)phenyl]prop-2-enyl]carbamate
CID 169472113

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate (CID 169472204) is benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate is Nc1ncc(C=CCNC(=O)OCc2ccccc2)cc1C(F)(F)F.
What is the InChIKey of benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?
The InChIKey is XKQAXBLICUJUKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)14-9-13(10-23-15(14)21)7-4-8-22-16(24)25-11-12-5-2-1-3-6-12/h1-7,9-10H,8,11H2,(H2,21,23)(H,22,24).
What are the key properties of benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate?
benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate has a molecular weight of 351.33 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[6-amino-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169472204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).