tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate

C21H23F3N4O2 — CID 58431955

IUPACtert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)25-16(11-9-14-7-5-4-6-8-14)18-27-26-17-12-10-15(13-28(17)18)21(22,23)24/h4-8,10,12-13,16H,9,11H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeyFRXYEIBKSZGZTR-MRXNPFEDSA-N
MW420.44 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate

tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate (PubChem CID 58431955) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
PubChem CID58431955
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Nametert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12
InChIInChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)25-16(11-9-14-7-5-4-6-8-14)18-27-26-17-12-10-15(13-28(17)18)21(22,23)24/h4-8,10,12-13,16H,9,11H2,1-3H3,(H,25,29)/t16-/m1/s1
InChIKeyFRXYEIBKSZGZTR-MRXNPFEDSA-N
XLogP4.95
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate with MolForge

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Related Compounds

3-amino-3-methyl-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]butanamide
CID 58784011
N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]piperidine-4-carboxamide
CID 58783871
6-amino-N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]pyridine-3-carboxamide
CID 58783624
N-[(1R)-2-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]pyrrolidine-2-carboxamide
CID 89441550
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[3-(trifluoromethyl)phenyl]butanoic acid
CID 91623690
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-[1-(hydroxyamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 74947129
3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 2766034
2,2-dimethyl-N-[3-phenyl-1-[4-(trifluoromethyl)phenyl]propyl]propanamide
CID 102200140
tert-butyl N-[(1S)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]carbamate
CID 12000312
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl N-[(2S)-1-(tert-butylamino)-1-oxo-4-phenylbutan-2-yl]carbamate
CID 90371301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate (CID 58431955) is tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate is CC(C)(C)OC(=O)N[C@H](CCc1ccccc1)c1nnc2ccc(C(F)(F)F)cn12.
What is the InChIKey of tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
The InChIKey is FRXYEIBKSZGZTR-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-20(2,3)30-19(29)25-16(11-9-14-7-5-4-6-8-14)18-27-26-17-12-10-15(13-28(17)18)21(22,23)24/h4-8,10,12-13,16H,9,11H2,1-3H3,(H,25,29)/t16-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate?
tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate has a molecular weight of 420.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-3-phenyl-1-[6-(trifluoromethyl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]propyl]carbamate is sourced from PubChem (CID 58431955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).