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

C19H21F4N3O2 — CID 118442349

IUPAC5-fluoro-N-(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)c3ccc(F)cc13)C2
InChIInChI=1S/C19H21F4N3O2/c1-25-13-5-12(6-14(25)9-28-8-13)24-18(27)16-7-26(10-19(21,22)23)17-3-2-11(20)4-15(16)17/h2-4,7,12-14H,5-6,8-10H2,1H3,(H,24,27)
InChIKeyYRYPNXADIHDEOP-UHFFFAOYSA-N
MW399.39 g/mol
LogP2.93
Rot. Bonds3

About 5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide

5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (PubChem CID 118442349) has the molecular formula C19H21F4N3O2 and a molecular weight of 399.39 g/mol. Its IUPAC name is 5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide
PubChem CID118442349
Molecular FormulaC19H21F4N3O2
Molecular Weight399.39 g/mol
Exact Mass399.16
IUPAC Name5-fluoro-N-(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)c3ccc(F)cc13)C2
InChIInChI=1S/C19H21F4N3O2/c1-25-13-5-12(6-14(25)9-28-8-13)24-18(27)16-7-26(10-19(21,22)23)17-3-2-11(20)4-15(16)17/h2-4,7,12-14H,5-6,8-10H2,1H3,(H,24,27)
InChIKeyYRYPNXADIHDEOP-UHFFFAOYSA-N
XLogP2.93
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-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 5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide (CID 118442349) is 5-fluoro-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 5-fluoro-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 5-fluoro-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)c3ccc(F)cc13)C2.
What is the InChIKey of 5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
The InChIKey is YRYPNXADIHDEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O2/c1-25-13-5-12(6-14(25)9-28-8-13)24-18(27)16-7-26(10-19(21,22)23)17-3-2-11(20)4-15(16)17/h2-4,7,12-14H,5-6,8-10H2,1H3,(H,24,27).
What are the key properties of 5-fluoro-N-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-1-(2,2,2-trifluoroethyl)indole-3-carboxamide?
5-fluoro-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 399.39 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-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 118442349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).