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

C24H20F6N4O — CID 178121197

About 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

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 (PubChem CID 178121197) has the molecular formula C24H20F6N4O and a molecular weight of 494.44 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-(3-methylphenyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 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
• PubChem CID: 178121197
• Molecular Formula: C24H20F6N4O
• Molecular Weight: 494.44 g/mol
• Exact Mass: 494.15
• IUPAC Name: 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
• SMILES: Cc1cccc(-n2c([C@@H]3[C@H]4CC[C@H](C4)N3c3cc(C(F)(F)F)cc(C(F)(F)F)n3)nccc2=O)c1
• InChI: InChI=1S/C24H20F6N4O/c1-13-3-2-4-16(9-13)34-20(35)7-8-31-22(34)21-14-5-6-17(10-14)33(21)19-12-15(23(25,26)27)11-18(32-19)24(28,29)30/h2-4,7-9,11-12,14,17,21H,5-6,10H2,1H3/t14-,17+,21-/m0/s1
• InChIKey: VKUPPSCPQNWMSI-OXTHUFEASA-N
• XLogP: 5.70
• TPSA: 51.02 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.44
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(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-(3-methylphenyl)pyrimidin-4-one (CID 178121197) is 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.

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-(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-(3-methylphenyl)pyrimidin-4-one is Cc1cccc(-n2c([C@@H]3[C@H]4CC[C@H](C4)N3c3cc(C(F)(F)F)cc(C(F)(F)F)n3)nccc2=O)c1.

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-(3-methylphenyl)pyrimidin-4-one?

The InChIKey is VKUPPSCPQNWMSI-OXTHUFEASA-N. The full InChI is InChI=1S/C24H20F6N4O/c1-13-3-2-4-16(9-13)34-20(35)7-8-31-22(34)21-14-5-6-17(10-14)33(21)19-12-15(23(25,26)27)11-18(32-19)24(28,29)30/h2-4,7-9,11-12,14,17,21H,5-6,10H2,1H3/t14-,17+,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-(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-(3-methylphenyl)pyrimidin-4-one has a molecular weight of 494.44 g/mol, XLogP of 5.70, 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-(3-methylphenyl)pyrimidin-4-one is sourced from PubChem (CID 178121197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).