tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate

C23H21F3N2O2 — CID 176796194

IUPACtert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H21F3N2O2/c1-22(2,3)30-21(29)27-18-12-10-15(11-13-18)19-8-5-9-20(28-19)16-6-4-7-17(14-16)23(24,25)26/h4-14H,1-3H3,(H,27,29)
InChIKeyKIWDWANOXBUKJE-UHFFFAOYSA-N
MW414.43 g/mol
LogP6.78
Rot. Bonds3

About tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate

tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate (PubChem CID 176796194) has the molecular formula C23H21F3N2O2 and a molecular weight of 414.43 g/mol. Its IUPAC name is tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate
PubChem CID176796194
Molecular FormulaC23H21F3N2O2
Molecular Weight414.43 g/mol
Exact Mass414.16
IUPAC Nametert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccc(-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C23H21F3N2O2/c1-22(2,3)30-21(29)27-18-12-10-15(11-13-18)19-8-5-9-20(28-19)16-6-4-7-17(14-16)23(24,25)26/h4-14H,1-3H3,(H,27,29)
InChIKeyKIWDWANOXBUKJE-UHFFFAOYSA-N
XLogP6.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate (CID 176796194) is tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccc(-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate?
The InChIKey is KIWDWANOXBUKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N2O2/c1-22(2,3)30-21(29)27-18-12-10-15(11-13-18)19-8-5-9-20(28-19)16-6-4-7-17(14-16)23(24,25)26/h4-14H,1-3H3,(H,27,29).
What are the key properties of tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate?
tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate has a molecular weight of 414.43 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-[3-(trifluoromethyl)phenyl]-2-pyridinyl]phenyl]carbamate is sourced from PubChem (CID 176796194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).