(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane

C16H14F6N4 — CID 178121169

IUPAC(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cc(N2[C@@H]3CCC(C3)[C@H]2c2ncc[nH]2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N4/c17-15(18,19)9-6-11(16(20,21)22)25-12(7-9)26-10-2-1-8(5-10)13(26)14-23-3-4-24-14/h3-4,6-8,10,13H,1-2,5H2,(H,23,24)/t8?,10-,13+/m1/s1
InChIKeyZVSZZMSPXQOBTL-HIYWGVSTSA-N
MW376.30 g/mol
LogP4.57
Rot. Bonds2

About (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane

(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane (PubChem CID 178121169) has the molecular formula C16H14F6N4 and a molecular weight of 376.30 g/mol. Its IUPAC name is (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane
PubChem CID178121169
Molecular FormulaC16H14F6N4
Molecular Weight376.30 g/mol
Exact Mass376.11
IUPAC Name(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane
SMILESFC(F)(F)c1cc(N2[C@@H]3CCC(C3)[C@H]2c2ncc[nH]2)nc(C(F)(F)F)c1
InChIInChI=1S/C16H14F6N4/c17-15(18,19)9-6-11(16(20,21)22)25-12(7-9)26-10-2-1-8(5-10)13(26)14-23-3-4-24-14/h3-4,6-8,10,13H,1-2,5H2,(H,23,24)/t8?,10-,13+/m1/s1
InChIKeyZVSZZMSPXQOBTL-HIYWGVSTSA-N
XLogP4.57
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.30
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(4-fluoro-3-methylphenyl)pyrimidin-4-one
CID 178121115
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methylphenyl)pyrimidin-4-one
CID 178121197
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-prop-2-ynylpyrimidin-4-one
CID 178121155
2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrimidin-4-one
CID 178121167
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-[4-(3-chloro-4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-azabicyclo[2.2.1]heptane
CID 178121108
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121312
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(2-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121218
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-bromophenyl)-N-methyl-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121201
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-(3-methylphenyl)-N-(trideuteriomethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 178121141
(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-N-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide
CID 178121118
2,4,6-tris(trifluoromethyl)pyridine
CID 14937918
methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 178121350

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane?
The IUPAC name of (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane (CID 178121169) is (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane is FC(F)(F)c1cc(N2[C@@H]3CCC(C3)[C@H]2c2ncc[nH]2)nc(C(F)(F)F)c1.
What is the InChIKey of (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane?
The InChIKey is ZVSZZMSPXQOBTL-HIYWGVSTSA-N. The full InChI is InChI=1S/C16H14F6N4/c17-15(18,19)9-6-11(16(20,21)22)25-12(7-9)26-10-2-1-8(5-10)13(26)14-23-3-4-24-14/h3-4,6-8,10,13H,1-2,5H2,(H,23,24)/t8?,10-,13+/m1/s1.
What are the key properties of (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane?
(1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane has a molecular weight of 376.30 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 178121169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).