tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate

C21H22F3N5O3 — CID 146921208

IUPACtert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C21H22F3N5O3/c1-20(2,3)32-19(30)27-15-5-4-14(25-12-15)6-11-18-26-13-29(28-18)16-7-9-17(10-8-16)31-21(22,23)24/h4-5,7-10,12-13H,6,11H2,1-3H3,(H,27,30)
InChIKeyADFKSKOOPXTOIH-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate

tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate (PubChem CID 146921208) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate
PubChem CID146921208
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Nametert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C21H22F3N5O3/c1-20(2,3)32-19(30)27-15-5-4-14(25-12-15)6-11-18-26-13-29(28-18)16-7-9-17(10-8-16)31-21(22,23)24/h4-5,7-10,12-13H,6,11H2,1-3H3,(H,27,30)
InChIKeyADFKSKOOPXTOIH-UHFFFAOYSA-N
XLogP4.69
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate with MolForge

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Related Compounds

(10) 1H-1,2,4-triazol-3-yl-anilines 4-F3CO(C6H4) 4-Pyridine
CID 57339841
6-(1-methyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 42635815
6-(1-isobutyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781216
6-(5-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 49781217
1-[4-[[2-[4-[2-(Diethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127047818
N-[3-tert-butyl-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-2-[4-(4-methoxyphenyl)-3,3-dimethylpiperazin-1-yl]pyrimidin-4-amine
CID 46229786
1-[(E)-(2,4-difluorophenyl)methylideneamino]-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 90676550
1-[4-[[2-[4-[3-(Dimethylamino)propyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127047570
phenyl N-(5-pyridin-2-yl-1H-1,2,4-triazol-3-yl)carbamate
CID 162663380
N-[4-(imidazo[1,2-b]pyridazin-6-yloxy)phenyl]-N'-phenylurea
CID 57505524
1-[4-[[2-[4-[2-(Dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127045663
1-(3,4-Difluorophenyl)-3-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 127047394

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate (CID 146921208) is tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)nc1.
What is the InChIKey of tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate?
The InChIKey is ADFKSKOOPXTOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-20(2,3)32-19(30)27-15-5-4-14(25-12-15)6-11-18-26-13-29(28-18)16-7-9-17(10-8-16)31-21(22,23)24/h4-5,7-10,12-13H,6,11H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate?
tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate has a molecular weight of 449.43 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-3-pyridinyl]carbamate is sourced from PubChem (CID 146921208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).