tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate

C21H22F3N3O2 — CID 11742008

IUPACtert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(-c2ccc(C(F)(F)F)cc2)c2ccccn12
InChIInChI=1S/C21H22F3N3O2/c1-20(2,3)29-19(28)25-12-11-17-26-18(16-6-4-5-13-27(16)17)14-7-9-15(10-8-14)21(22,23)24/h4-10,13H,11-12H2,1-3H3,(H,25,28)
InChIKeyKXFTXHHJMCJXNZ-UHFFFAOYSA-N
MW405.42 g/mol
LogP5.09
Rot. Bonds4

About tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate

tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate (PubChem CID 11742008) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate
PubChem CID11742008
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Nametert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCc1nc(-c2ccc(C(F)(F)F)cc2)c2ccccn12
InChIInChI=1S/C21H22F3N3O2/c1-20(2,3)29-19(28)25-12-11-17-26-18(16-6-4-5-13-27(16)17)14-7-9-15(10-8-14)21(22,23)24/h4-10,13H,11-12H2,1-3H3,(H,25,28)
InChIKeyKXFTXHHJMCJXNZ-UHFFFAOYSA-N
XLogP5.09
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate (CID 11742008) is tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)NCCc1nc(-c2ccc(C(F)(F)F)cc2)c2ccccn12.
What is the InChIKey of tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate?
The InChIKey is KXFTXHHJMCJXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-20(2,3)29-19(28)25-12-11-17-26-18(16-6-4-5-13-27(16)17)14-7-9-15(10-8-14)21(22,23)24/h4-10,13H,11-12H2,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate?
tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate has a molecular weight of 405.42 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-[4-(trifluoromethyl)phenyl]imidazo[1,5-a]pyridin-3-yl]ethyl]carbamate is sourced from PubChem (CID 11742008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).