tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C23H22F6N2O2 — CID 87674336

IUPACtert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C23H22F6N2O2/c1-21(2,3)33-20(32)31-9-7-14(8-10-31)18-5-4-6-19(30-18)15-11-16(22(24,25)26)13-17(12-15)23(27,28)29/h4-7,11-13H,8-10H2,1-3H3
InChIKeyXEWIQMPFVPYRIV-UHFFFAOYSA-N
MW472.43 g/mol
LogP6.81
Rot. Bonds2

About tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 87674336) has the molecular formula C23H22F6N2O2 and a molecular weight of 472.43 g/mol. Its IUPAC name is tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID87674336
Molecular FormulaC23H22F6N2O2
Molecular Weight472.43 g/mol
Exact Mass472.16
IUPAC Nametert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1
InChIInChI=1S/C23H22F6N2O2/c1-21(2,3)33-20(32)31-9-7-14(8-10-31)18-5-4-6-19(30-18)15-11-16(22(24,25)26)13-17(12-15)23(27,28)29/h4-7,11-13H,8-10H2,1-3H3
InChIKeyXEWIQMPFVPYRIV-UHFFFAOYSA-N
XLogP6.81
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.43
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 87674336) is tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1.
What is the InChIKey of tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XEWIQMPFVPYRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F6N2O2/c1-21(2,3)33-20(32)31-9-7-14(8-10-31)18-5-4-6-19(30-18)15-11-16(22(24,25)26)13-17(12-15)23(27,28)29/h4-7,11-13H,8-10H2,1-3H3.
What are the key properties of tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 472.43 g/mol, XLogP of 6.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[3,5-bis(trifluoromethyl)phenyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 87674336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).