(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

C24H28FN3O3 — CID 51686409

IUPAC(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCCOc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN3O3/c1-2-31-22-12-6-16(7-13-22)23(29)26-19-14-20-4-3-5-21(15-19)28(20)24(30)27-18-10-8-17(25)9-11-18/h6-13,19-21H,2-5,14-15H2,1H3,(H,26,29)(H,27,30)/t19?,20-,21+
InChIKeyYVLHKIWNOHKZBG-SEJPIABJSA-N
MW425.50 g/mol
LogP4.57
Rot. Bonds5

About (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide

(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (PubChem CID 51686409) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
PubChem CID51686409
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
SMILESCCOc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1
InChIInChI=1S/C24H28FN3O3/c1-2-31-22-12-6-16(7-13-22)23(29)26-19-14-20-4-3-5-21(15-19)28(20)24(30)27-18-10-8-17(25)9-11-18/h6-13,19-21H,2-5,14-15H2,1H3,(H,26,29)(H,27,30)/t19?,20-,21+
InChIKeyYVLHKIWNOHKZBG-SEJPIABJSA-N
XLogP4.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide with MolForge

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Related Compounds

3-acetamido-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218280
(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
4-ethoxy-N-[(1S,5R)-9-propyl-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
CID 1461516
(1S,5S)-N-(4-fluorophenyl)-3-[(2-methylbenzoyl)amino]-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110480
3-[(4-fluorobenzoyl)amino]-N-(2-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 3218272
N-cyclopentyl-3-[(4-fluorobenzoyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610411
(1R,5S)-3-acetamido-N-(4-methoxyphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 7403546
(1R,5S)-N-(4-ethoxyphenyl)-3-oxa-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 95986000
3-[(4-fluorobenzoyl)amino]-N-(4-methoxy-2-methylphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 156610191
(1S,5S)-3-benzamido-N-(3-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide
CID 98110463

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The IUPAC name of (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide (CID 51686409) is (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide.
What is the SMILES notation for (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The canonical SMILES for (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is CCOc1ccc(C(=O)NC2C[C@H]3CCC[C@@H](C2)N3C(=O)Nc2ccc(F)cc2)cc1.
What is the InChIKey of (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
The InChIKey is YVLHKIWNOHKZBG-SEJPIABJSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-2-31-22-12-6-16(7-13-22)23(29)26-19-14-20-4-3-5-21(15-19)28(20)24(30)27-18-10-8-17(25)9-11-18/h6-13,19-21H,2-5,14-15H2,1H3,(H,26,29)(H,27,30)/t19?,20-,21+.
What are the key properties of (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide?
(1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide has a molecular weight of 425.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[(4-ethoxybenzoyl)amino]-N-(4-fluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxamide is sourced from PubChem (CID 51686409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).