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

C20H21F3N6O3 — CID 126646049

IUPACtert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C20H21F3N6O3/c1-19(2,3)32-18(30)27-13-4-9-16(24-10-13)25-11-17-26-12-29(28-17)14-5-7-15(8-6-14)31-20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,25)(H,27,30)
InChIKeyYHDPBHCABVXHNP-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.52
Rot. Bonds6

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

tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate (PubChem CID 126646049) has the molecular formula C20H21F3N6O3 and a molecular weight of 450.42 g/mol. Its IUPAC name is tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate
PubChem CID126646049
Molecular FormulaC20H21F3N6O3
Molecular Weight450.42 g/mol
Exact Mass450.16
IUPAC Nametert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)nc1
InChIInChI=1S/C20H21F3N6O3/c1-19(2,3)32-18(30)27-13-4-9-16(24-10-13)25-11-17-26-12-29(28-17)14-5-7-15(8-6-14)31-20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,25)(H,27,30)
InChIKeyYHDPBHCABVXHNP-UHFFFAOYSA-N
XLogP4.52
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-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
1-tert-butyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 42633305
2-(4-(4-(trifluoromethoxy)phenylamino)-2H-pyrazolo[3,4-d]pyrimidin-2-yl)acetamide
CID 42633668
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-ethyl-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49781881
2-(4-(4-(trifluoromethoxy)phenylamino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)acetamide
CID 49782105
1-[4-(difluoromethoxy)phenyl]-3-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]urea
CID 117995668
1-[(3S)-1-[2-(methylamino)pyrimidin-4-yl]pyrrolidin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 117996022
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate (CID 126646049) is tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)nc1.
What is the InChIKey of tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate?
The InChIKey is YHDPBHCABVXHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O3/c1-19(2,3)32-18(30)27-13-4-9-16(24-10-13)25-11-17-26-12-29(28-17)14-5-7-15(8-6-14)31-20(21,22)23/h4-10,12H,11H2,1-3H3,(H,24,25)(H,27,30).
What are the key properties of tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate?
tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate has a molecular weight of 450.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]-3-pyridinyl]carbamate is sourced from PubChem (CID 126646049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).