3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C22H23F2N3O2 — CID 3218272

IUPAC3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C22H23F2N3O2/c23-15-10-8-14(9-11-15)21(28)25-16-12-17-4-3-5-18(13-16)27(17)22(29)26-20-7-2-1-6-19(20)24/h1-2,6-11,16-18H,3-5,12-13H2,(H,25,28)(H,26,29)
InChIKeyPFPRRTCJQVLIBP-UHFFFAOYSA-N
MW399.44 g/mol
LogP4.31
Rot. Bonds3

About 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 3218272) has the molecular formula C22H23F2N3O2 and a molecular weight of 399.44 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID3218272
Molecular FormulaC22H23F2N3O2
Molecular Weight399.44 g/mol
Exact Mass399.18
IUPAC Name3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESO=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1F)c1ccc(F)cc1
InChIInChI=1S/C22H23F2N3O2/c23-15-10-8-14(9-11-15)21(28)25-16-12-17-4-3-5-18(13-16)27(17)22(29)26-20-7-2-1-6-19(20)24/h1-2,6-11,16-18H,3-5,12-13H2,(H,25,28)(H,26,29)
InChIKeyPFPRRTCJQVLIBP-UHFFFAOYSA-N
XLogP4.31
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R,5R)-N-(2-fluorophenyl)-3-[(4-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110456
(1R,5R)-3-[(4-fluorobenzoyl)amino]-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403583
(1S,5R)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467265
(1S,5S)-N-cyclohexyl-3-[(4-fluorobenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 1467264
3-benzamido-N-(2-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218255
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110463
(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 51686409
4-fluoro-N-[9-(methylcarbamothioyl)-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 3218304
(1S,5S)-N-(4-fluorophenyl)-3-[(2-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110480
1-N-cyclohexyl-4-N-(2-fluorophenyl)benzene-1,4-dicarboxamide
CID 109044796
3-[(4-fluorobenzoyl)amino]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610191

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 3218272) is 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is O=C(NC1CC2CCCC(C1)N2C(=O)Nc1ccccc1F)c1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is PFPRRTCJQVLIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O2/c23-15-10-8-14(9-11-15)21(28)25-16-12-17-4-3-5-18(13-16)27(17)22(29)26-20-7-2-1-6-19(20)24/h1-2,6-11,16-18H,3-5,12-13H2,(H,25,28)(H,26,29).
What are the key properties of 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 4.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 3218272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).