N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide

C19H22F3N3O2 — CID 126842444

IUPACN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)(F)F)c3ccccc13)C2
InChIInChI=1S/C19H22F3N3O2/c1-24-13-6-12(7-14(24)10-27-9-13)23-18(26)16-8-25(11-19(20,21)22)17-5-3-2-4-15(16)17/h2-5,8,12-14H,6-7,9-11H2,1H3,(H,23,26)
InChIKeyGAVZYULRCFRPLP-UHFFFAOYSA-N
MW381.40 g/mol
LogP2.80
Rot. Bonds3

About N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide

N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (PubChem CID 126842444) has the molecular formula C19H22F3N3O2 and a molecular weight of 381.40 g/mol. Its IUPAC name is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide.

Molecular Properties

Compound NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
PubChem CID126842444
Molecular FormulaC19H22F3N3O2
Molecular Weight381.40 g/mol
Exact Mass381.17
IUPAC NameN-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
SMILESCN1C2COCC1CC(NC(=O)c1cn(CC(F)(F)F)c3ccccc13)C2
InChIInChI=1S/C19H22F3N3O2/c1-24-13-6-12(7-14(24)10-27-9-13)23-18(26)16-8-25(11-19(20,21)22)17-5-3-2-4-15(16)17/h2-5,8,12-14H,6-7,9-11H2,1H3,(H,23,26)
InChIKeyGAVZYULRCFRPLP-UHFFFAOYSA-N
XLogP2.80
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The IUPAC name of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (CID 126842444) is N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide.
What is the SMILES notation for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The canonical SMILES for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide is CN1C2COCC1CC(NC(=O)c1cn(CC(F)(F)F)c3ccccc13)C2.
What is the InChIKey of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The InChIKey is GAVZYULRCFRPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O2/c1-24-13-6-12(7-14(24)10-27-9-13)23-18(26)16-8-25(11-19(20,21)22)17-5-3-2-4-15(16)17/h2-5,8,12-14H,6-7,9-11H2,1H3,(H,23,26).
What are the key properties of N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide is sourced from PubChem (CID 126842444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).