2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

C22H21F3N2O2 — CID 70495226

IUPAC2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)cnc1C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-3-1-13(2-4-17)14-7-18(21(28)29)20(26-8-14)19-15-5-12-6-16(19)11-27(9-12)10-15/h1-4,7-8,12,15-16,19H,5-6,9-11H2,(H,28,29)
InChIKeyHXMOGJWUJJCDHY-UHFFFAOYSA-N
MW402.42 g/mol
LogP4.52
Rot. Bonds3

About 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid

2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 70495226) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID70495226
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)cnc1C1C2CC3CC1CN(C3)C2
InChIInChI=1S/C22H21F3N2O2/c23-22(24,25)17-3-1-13(2-4-17)14-7-18(21(28)29)20(26-8-14)19-15-5-12-6-16(19)11-27(9-12)10-15/h1-4,7-8,12,15-16,19H,5-6,9-11H2,(H,28,29)
InChIKeyHXMOGJWUJJCDHY-UHFFFAOYSA-N
XLogP4.52
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 70495226) is 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)cnc1C1C2CC3CC1CN(C3)C2.
What is the InChIKey of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is HXMOGJWUJJCDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c23-22(24,25)17-3-1-13(2-4-17)14-7-18(21(28)29)20(26-8-14)19-15-5-12-6-16(19)11-27(9-12)10-15/h1-4,7-8,12,15-16,19H,5-6,9-11H2,(H,28,29).
What are the key properties of 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azatricyclo[3.3.1.13,7]decan-4-yl)-5-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 70495226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).