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

C24H19F7N4O — CID 178121115

IUPAC2-[(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
SMILESCc1cc(-n2c([C@@H]3[C@H]4CC[C@H](C4)N3c3cc(C(F)(F)F)cc(C(F)(F)F)n3)nccc2=O)ccc1F
InChIInChI=1S/C24H19F7N4O/c1-12-8-15(4-5-17(12)25)35-20(36)6-7-32-22(35)21-13-2-3-16(9-13)34(21)19-11-14(23(26,27)28)10-18(33-19)24(29,30)31/h4-8,10-11,13,16,21H,2-3,9H2,1H3/t13-,16+,21-/m0/s1
InChIKeyDUQSHLHPULBNTQ-QSZISKGPSA-N
MW512.43 g/mol
LogP5.84
Rot. Bonds3

About 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

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 (PubChem CID 178121115) has the molecular formula C24H19F7N4O and a molecular weight of 512.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID178121115
Molecular FormulaC24H19F7N4O
Molecular Weight512.43 g/mol
Exact Mass512.14
IUPAC Name2-[(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
SMILESCc1cc(-n2c([C@@H]3[C@H]4CC[C@H](C4)N3c3cc(C(F)(F)F)cc(C(F)(F)F)n3)nccc2=O)ccc1F
InChIInChI=1S/C24H19F7N4O/c1-12-8-15(4-5-17(12)25)35-20(36)6-7-32-22(35)21-13-2-3-16(9-13)34(21)19-11-14(23(26,27)28)10-18(33-19)24(29,30)31/h4-8,10-11,13,16,21H,2-3,9H2,1H3/t13-,16+,21-/m0/s1
InChIKeyDUQSHLHPULBNTQ-QSZISKGPSA-N
XLogP5.84
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.43
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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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-(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-(3-methoxyphenyl)pyrimidin-4-one
CID 178121167
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
(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)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-3-(1H-imidazol-2-yl)-2-azabicyclo[2.2.1]heptane
CID 178121169
(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
8-(4-fluoro-3-methylphenyl)-N-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 62813641
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(-n2c([C@@H]3[C@H]4CC[C@H](C4)N3c3cc(C(F)(F)F)cc(C(F)(F)F)n3)nccc2=O)ccc1F.
What is the InChIKey of 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?
The InChIKey is DUQSHLHPULBNTQ-QSZISKGPSA-N. The full InChI is InChI=1S/C24H19F7N4O/c1-12-8-15(4-5-17(12)25)35-20(36)6-7-32-22(35)21-13-2-3-16(9-13)34(21)19-11-14(23(26,27)28)10-18(33-19)24(29,30)31/h4-8,10-11,13,16,21H,2-3,9H2,1H3/t13-,16+,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 512.43 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178121115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).