tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate

C21H22F3N5O3 — CID 147323525

IUPACtert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-20(2,3)32-19(30)27-17-10-4-14(12-25-17)5-11-18-26-13-29(28-18)15-6-8-16(9-7-15)31-21(22,23)24/h4,6-10,12-13H,5,11H2,1-3H3,(H,25,27,30)
InChIKeyDAGQIYLNXJUTGO-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.69
Rot. Bonds6

About tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate

tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate (PubChem CID 147323525) has the molecular formula C21H22F3N5O3 and a molecular weight of 449.43 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate
PubChem CID147323525
Molecular FormulaC21H22F3N5O3
Molecular Weight449.43 g/mol
Exact Mass449.17
IUPAC Nametert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1
InChIInChI=1S/C21H22F3N5O3/c1-20(2,3)32-19(30)27-17-10-4-14(12-25-17)5-11-18-26-13-29(28-18)15-6-8-16(9-7-15)31-21(22,23)24/h4,6-10,12-13H,5,11H2,1-3H3,(H,25,27,30)
InChIKeyDAGQIYLNXJUTGO-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-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
tert-butyl N-[5-(2-aminoethyl)-2-pyridinyl]carbamate
CID 58882151
[6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridinyl]methylazanium
CID 42553117
methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]propanoate
CID 174965978
methyl 5-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methoxy]pyridine-2-carboxylate
CID 126646823
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
3-fluoro-4-[[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]methylamino]benzoic acid
CID 126645259
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
1-[4-hydroxy-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-2-ylidene]-3-[5-[2-[1-[5-(trifluoromethoxy)-2-pyridinyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]urea
CID 171924807
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
tert-butyl N-[5-[(3-fluoropyrrolidin-1-yl)methyl]-2-pyridinyl]carbamate
CID 66694551

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate (CID 147323525) is tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CCc2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cn1.
What is the InChIKey of tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate?
The InChIKey is DAGQIYLNXJUTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N5O3/c1-20(2,3)32-19(30)27-17-10-4-14(12-25-17)5-11-18-26-13-29(28-18)15-6-8-16(9-7-15)31-21(22,23)24/h4,6-10,12-13H,5,11H2,1-3H3,(H,25,27,30).
What are the key properties of tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate?
tert-butyl N-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-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-[5-[2-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]ethyl]-2-pyridinyl]carbamate is sourced from PubChem (CID 147323525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).