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

C21H23F4N3 — CID 98184858

IUPAC(1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H23F4N3/c1-19(2)9-15-10-20(3,11-19)12-28(15)18-26-16(8-17(27-18)21(23,24)25)13-4-6-14(22)7-5-13/h4-8,15H,9-12H2,1-3H3/t15-,20+/m0/s1
InChIKeyMLWYIMNZABOXDV-MGPUTAFESA-N
MW393.43 g/mol
LogP5.71
Rot. Bonds2

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

(1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (PubChem CID 98184858) has the molecular formula C21H23F4N3 and a molecular weight of 393.43 g/mol. Its IUPAC name is (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
PubChem CID98184858
Molecular FormulaC21H23F4N3
Molecular Weight393.43 g/mol
Exact Mass393.18
IUPAC Name(1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C21H23F4N3/c1-19(2)9-15-10-20(3,11-19)12-28(15)18-26-16(8-17(27-18)21(23,24)25)13-4-6-14(22)7-5-13/h4-8,15H,9-12H2,1-3H3/t15-,20+/m0/s1
InChIKeyMLWYIMNZABOXDV-MGPUTAFESA-N
XLogP5.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.43
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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
(1R,5R)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 98184857
(1R,5R)-6-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane
CID 98184889
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
4-(4-ethylphenyl)-2-piperazin-1-yl-6-(trifluoromethyl)pyrimidine
CID 19621605
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-1-one
CID 98123422
[2-(4-fluorophenyl)-6-methylquinolin-4-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 42749740
2-chloro-4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidine
CID 57468667
[5-(4-chlorophenyl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 1129794
4-(trifluoromethyl)-6-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)-3H-quinolin-2-one
CID 91145663
1-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carboxylic acid
CID 19621514
2-phenyl-4-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]quinazoline
CID 6565616

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane (CID 98184858) is (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is CC1(C)C[C@H]2C[C@@](C)(CN2c2nc(-c3ccc(F)cc3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
The InChIKey is MLWYIMNZABOXDV-MGPUTAFESA-N. The full InChI is InChI=1S/C21H23F4N3/c1-19(2)9-15-10-20(3,11-19)12-28(15)18-26-16(8-17(27-18)21(23,24)25)13-4-6-14(22)7-5-13/h4-8,15H,9-12H2,1-3H3/t15-,20+/m0/s1.
What are the key properties of (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane?
(1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane has a molecular weight of 393.43 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane is sourced from PubChem (CID 98184858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).