methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate

C16H11F3N2O2 — CID 67047779

IUPACmethyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1cncc(C#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H11F3N2O2/c1-23-15(22)21-14-8-12(9-20-10-14)6-5-11-3-2-4-13(7-11)16(17,18)19/h2-4,7-10H,1H3,(H,21,22)
InChIKeyVFNJOMIBFRBBIT-UHFFFAOYSA-N
MW320.27 g/mol
LogP3.68
Rot. Bonds1

About methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate

methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate (PubChem CID 67047779) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Namemethyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate
PubChem CID67047779
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Namemethyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate
SMILESCOC(=O)Nc1cncc(C#Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C16H11F3N2O2/c1-23-15(22)21-14-8-12(9-20-10-14)6-5-11-3-2-4-13(7-11)16(17,18)19/h2-4,7-10H,1H3,(H,21,22)
InChIKeyVFNJOMIBFRBBIT-UHFFFAOYSA-N
XLogP3.68
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2-phenylethynyl)-3-pyridinyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 2822471
3-methyl-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridine;hydrochloride
CID 67048234
N-[5-(3-hydroxyprop-1-ynyl)-3-pyridinyl]-2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 68847130
N-[bis(3-hydroxypropyl)-oxo-λ6-sulfanylidene]-5-[2-[3-[[3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 118130069
methyl 2-[1,3-dimethyl-4-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyrazol-5-yl]-2-oxoacetate
CID 23624474
bis[4-[2-[3-(trifluoromethyl)phenyl]ethynyl]phenyl]methanone
CID 175267709
ethyl 4-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzoate
CID 154713790
2-[[4-methyl-5-[5-(2-phenylethynyl)-3-pyridinyl]-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2822421
[3-(methoxycarbothioylamino)phenyl] N-[3-(trifluoromethyl)phenyl]carbamate
CID 54156007
5-(propylamino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 109223100
1-(3-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553743
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate?
The IUPAC name of methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate (CID 67047779) is methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate.
What is the SMILES notation for methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate?
The canonical SMILES for methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate is COC(=O)Nc1cncc(C#Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate?
The InChIKey is VFNJOMIBFRBBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c1-23-15(22)21-14-8-12(9-20-10-14)6-5-11-3-2-4-13(7-11)16(17,18)19/h2-4,7-10H,1H3,(H,21,22).
What are the key properties of methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate?
methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate has a molecular weight of 320.27 g/mol, XLogP of 3.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-[2-[3-(trifluoromethyl)phenyl]ethynyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 67047779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).