(1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

C23H28F3N3O2 — CID 98184889

IUPAC(1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1OC
InChIInChI=1S/C23H28F3N3O2/c1-21(2)10-15-11-22(3,12-21)13-29(15)20-27-16(9-19(28-20)23(24,25)26)14-6-7-17(30-4)18(8-14)31-5/h6-9,15H,10-13H2,1-5H3/t15-,22+/m1/s1
InChIKeyDUGYWDXJMJCOLK-QRQCRPRQSA-N
MW435.49 g/mol
LogP5.58
Rot. Bonds4

About (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane

(1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 98184889) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID98184889
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name(1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1OC
InChIInChI=1S/C23H28F3N3O2/c1-21(2)10-15-11-22(3,12-21)13-29(15)20-27-16(9-19(28-20)23(24,25)26)14-6-7-17(30-4)18(8-14)31-5/h6-9,15H,10-13H2,1-5H3/t15-,22+/m1/s1
InChIKeyDUGYWDXJMJCOLK-QRQCRPRQSA-N
XLogP5.58
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 17382073
(1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 98184858
(1R,5R)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 98184857
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98091574
2-[3,5-bis(3,4-dimethoxyphenyl)pyrazol-1-yl]-4-phenyl-6-(trifluoromethyl)pyrimidine
CID 17025286
4-(3,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)-6-(trifluoromethyl)pyrimidine
CID 15993278
8-methoxy-4-methyl-2-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinoline
CID 98114849
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
2-methoxy-5-[2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)ethyl]aniline
CID 82256067
2-[3,5-bis(3,4-dimethoxyphenyl)-4-ethylpyrazol-1-yl]-4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 17025725
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3148285
4-(4-ethylphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine
CID 19621605

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 98184889) is (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is COc1ccc(-c2cc(C(F)(F)F)nc(N3C[C@@]4(C)C[C@H]3CC(C)(C)C4)n2)cc1OC.
What is the InChIKey of (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is DUGYWDXJMJCOLK-QRQCRPRQSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-21(2)10-15-11-22(3,12-21)13-29(15)20-27-16(9-19(28-20)23(24,25)26)14-6-7-17(30-4)18(8-14)31-5/h6-9,15H,10-13H2,1-5H3/t15-,22+/m1/s1.
What are the key properties of (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
(1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 435.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98184889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).