tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate

C17H21F3N2O2 — CID 76673398

IUPACtert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate
SMILESC#CCCC(Cc1ccc(C(F)(F)F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21F3N2O2/c1-5-6-7-13(22-15(23)24-16(2,3)4)10-12-8-9-14(21-11-12)17(18,19)20/h1,8-9,11,13H,6-7,10H2,2-4H3,(H,22,23)
InChIKeyXJHXVEPWENPRPX-UHFFFAOYSA-N
MW342.36 g/mol
LogP3.95
Rot. Bonds5

About tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate

tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate (PubChem CID 76673398) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate
PubChem CID76673398
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Nametert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate
SMILESC#CCCC(Cc1ccc(C(F)(F)F)nc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H21F3N2O2/c1-5-6-7-13(22-15(23)24-16(2,3)4)10-12-8-9-14(21-11-12)17(18,19)20/h1,8-9,11,13H,6-7,10H2,2-4H3,(H,22,23)
InChIKeyXJHXVEPWENPRPX-UHFFFAOYSA-N
XLogP3.95
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.95
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

(2R)-2-amino-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propanoic acid;hydrochloride
CID 159283356
tert-butyl N-(5-bromo-1,3-thiazol-2-yl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamate
CID 68992686
tert-butyl N-[4-[1-(1H-indazol-5-yl)triazol-4-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 90918544
(4-bromo-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67447752
tert-butyl N-[(2R)-4-[5-(3-fluoroisoquinolin-6-yl)-1,3,4-thiadiazol-2-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]butan-2-yl]carbamate
CID 86636677
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
(5-bromo-4-prop-1-ynyl-1,3-thiazol-2-yl)-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[6-(trifluoromethyl)-3-pyridinyl]propyl]carbamic acid
CID 67448498
methyl N-[(2S)-1-phenylhex-5-yn-2-yl]carbamate
CID 139471015
5-(3,4-diethoxyphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 121301602
[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butyl] methanesulfonate
CID 87254274
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoic acid
CID 67145220

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate (CID 76673398) is tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate is C#CCCC(Cc1ccc(C(F)(F)F)nc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate?
The InChIKey is XJHXVEPWENPRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-5-6-7-13(22-15(23)24-16(2,3)4)10-12-8-9-14(21-11-12)17(18,19)20/h1,8-9,11,13H,6-7,10H2,2-4H3,(H,22,23).
What are the key properties of tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate?
tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate has a molecular weight of 342.36 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(trifluoromethyl)-3-pyridinyl]hex-5-yn-2-yl]carbamate is sourced from PubChem (CID 76673398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).