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

C24H20F6N4O2 — CID 178121167

IUPAC2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrimidin-4-one
SMILESCOc1cccc(-n2c([C@@H]3[C@H]4CC[C@H](C4)N3c3cc(C(F)(F)F)cc(C(F)(F)F)n3)nccc2=O)c1
InChIInChI=1S/C24H20F6N4O2/c1-36-17-4-2-3-15(12-17)34-20(35)7-8-31-22(34)21-13-5-6-16(9-13)33(21)19-11-14(23(25,26)27)10-18(32-19)24(28,29)30/h2-4,7-8,10-13,16,21H,5-6,9H2,1H3/t13-,16+,21-/m0/s1
InChIKeySWIAJVWDABYAKC-QSZISKGPSA-N
MW510.44 g/mol
LogP5.40
Rot. Bonds4

About 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

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 (PubChem CID 178121167) has the molecular formula C24H20F6N4O2 and a molecular weight of 510.44 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-methoxyphenyl)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-(3-methoxyphenyl)pyrimidin-4-one
PubChem CID178121167
Molecular FormulaC24H20F6N4O2
Molecular Weight510.44 g/mol
Exact Mass510.15
IUPAC Name2-[(1R,3S,4S)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3-(3-methoxyphenyl)pyrimidin-4-one
SMILESCOc1cccc(-n2c([C@@H]3[C@H]4CC[C@H](C4)N3c3cc(C(F)(F)F)cc(C(F)(F)F)n3)nccc2=O)c1
InChIInChI=1S/C24H20F6N4O2/c1-36-17-4-2-3-15(12-17)34-20(35)7-8-31-22(34)21-13-5-6-16(9-13)33(21)19-11-14(23(25,26)27)10-18(32-19)24(28,29)30/h2-4,7-8,10-13,16,21H,5-6,9H2,1H3/t13-,16+,21-/m0/s1
InChIKeySWIAJVWDABYAKC-QSZISKGPSA-N
XLogP5.40
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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-(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-prop-2-ynylpyrimidin-4-one
CID 178121155
(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]-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-(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-methyl-N-(3-methylphenyl)-2-azabicyclo[2.2.1]heptane-3-carbothioamide
CID 178121118
(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
4-[4-(3-methoxyphenyl)piperazin-1-yl]-6-(trifluoromethyl)pyrimidine
CID 155823188
methyl (1S,3S,4S,5R)-2-[4,6-bis(trifluoromethyl)-2-pyridinyl]-5-hydroxy-2-azabicyclo[2.2.1]heptane-3-carboxylate
CID 178121350
(3S)-3-[(3-methoxyphenoxy)methyl]-2-methylsulfonyl-2-azabicyclo[2.2.1]heptane
CID 110211607
4-(3-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-one
CID 3843100

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-methoxyphenyl)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-methoxyphenyl)pyrimidin-4-one (CID 178121167) is 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.
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-methoxyphenyl)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-methoxyphenyl)pyrimidin-4-one is COc1cccc(-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-methoxyphenyl)pyrimidin-4-one?
The InChIKey is SWIAJVWDABYAKC-QSZISKGPSA-N. The full InChI is InChI=1S/C24H20F6N4O2/c1-36-17-4-2-3-15(12-17)34-20(35)7-8-31-22(34)21-13-5-6-16(9-13)33(21)19-11-14(23(25,26)27)10-18(32-19)24(28,29)30/h2-4,7-8,10-13,16,21H,5-6,9H2,1H3/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-(3-methoxyphenyl)pyrimidin-4-one?
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 has a molecular weight of 510.44 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxyphenyl)pyrimidin-4-one is sourced from PubChem (CID 178121167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).