3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid

C23H21F3N2O3 — CID 170341196

IUPAC3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(C(=O)N2CC[C@@H]3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)C1
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-4-1-13(2-5-17)14-3-6-18-15-7-8-28(20(10-15)19(18)9-14)21(29)16-11-27(12-16)22(30)31/h1-6,9,15-16,20H,7-8,10-12H2,(H,30,31)/t15-,20+/m1/s1
InChIKeyJADDVUHNDBFDBB-QRWLVFNGSA-N
MW430.43 g/mol
LogP4.74
Rot. Bonds2

About 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid

3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid (PubChem CID 170341196) has the molecular formula C23H21F3N2O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid
PubChem CID170341196
Molecular FormulaC23H21F3N2O3
Molecular Weight430.43 g/mol
Exact Mass430.15
IUPAC Name3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC(C(=O)N2CC[C@@H]3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)C1
InChIInChI=1S/C23H21F3N2O3/c24-23(25,26)17-4-1-13(2-5-17)14-3-6-18-15-7-8-28(20(10-15)19(18)9-14)21(29)16-11-27(12-16)22(30)31/h1-6,9,15-16,20H,7-8,10-12H2,(H,30,31)/t15-,20+/m1/s1
InChIKeyJADDVUHNDBFDBB-QRWLVFNGSA-N
XLogP4.74
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid with MolForge

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Related Compounds

(8R)-9-cyclopentyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.4.1.02,7]trideca-2(7),3,5-triene
CID 146498041
2-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine-1,4-dicarboxylic acid
CID 66732508
2-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyrrolidine-1-carboxylic acid
CID 123631348
(2R,4R)-4-(3-oxo-1,2-oxazol-5-yl)-2-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylic acid
CID 141283127
2-propan-2-yl-4-[5-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444335
(3-hydroxyazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974751
(3-fluoroazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70974795
[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975010
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(3-methylsulfonylazetidin-1-yl)-[7-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70975028
N-(4-phenylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 46599278
4-[1-acetyl-2-methyl-4-[4-(trifluoromethyl)anilino]-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 67205954

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid?
The IUPAC name of 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid (CID 170341196) is 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid is O=C(O)N1CC(C(=O)N2CC[C@@H]3C[C@H]2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)C1.
What is the InChIKey of 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid?
The InChIKey is JADDVUHNDBFDBB-QRWLVFNGSA-N. The full InChI is InChI=1S/C23H21F3N2O3/c24-23(25,26)17-4-1-13(2-5-17)14-3-6-18-15-7-8-28(20(10-15)19(18)9-14)21(29)16-11-27(12-16)22(30)31/h1-6,9,15-16,20H,7-8,10-12H2,(H,30,31)/t15-,20+/m1/s1.
What are the key properties of 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid?
3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid has a molecular weight of 430.43 g/mol, XLogP of 4.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,8S)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene-9-carbonyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 170341196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).