(1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide

C21H27F3N2O3 — CID 171679699

IUPAC(1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCOCCC(=O)N1C[C@@H]2CC[C@@H](C1)C2C(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C21H27F3N2O3/c1-3-29-9-8-18(27)26-11-14-4-5-15(12-26)19(14)20(28)25-17-7-6-16(10-13(17)2)21(22,23)24/h6-7,10,14-15,19H,3-5,8-9,11-12H2,1-2H3,(H,25,28)/t14-,15-/m0/s1
InChIKeyCHKPEEKZSJTMBO-GJZGRUSLSA-N
MW412.45 g/mol
LogP3.86
Rot. Bonds6

About (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide

(1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 171679699) has the molecular formula C21H27F3N2O3 and a molecular weight of 412.45 g/mol. Its IUPAC name is (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name(1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID171679699
Molecular FormulaC21H27F3N2O3
Molecular Weight412.45 g/mol
Exact Mass412.20
IUPAC Name(1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCCOCCC(=O)N1C[C@@H]2CC[C@@H](C1)C2C(=O)Nc1ccc(C(F)(F)F)cc1C
InChIInChI=1S/C21H27F3N2O3/c1-3-29-9-8-18(27)26-11-14-4-5-15(12-26)19(14)20(28)25-17-7-6-16(10-13(17)2)21(22,23)24/h6-7,10,14-15,19H,3-5,8-9,11-12H2,1-2H3,(H,25,28)/t14-,15-/m0/s1
InChIKeyCHKPEEKZSJTMBO-GJZGRUSLSA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5R)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-[3-[(3S)-oxolan-3-yl]propanoyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 171679745
(1S,2S,3S,4R)-3-acetamido-N-[2-methyl-4-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 171679564
1-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-3-ethoxypropan-1-one
CID 55091550
(1S,2S,3S,4S)-3-[(4-fluoro-2-methylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 18558014
N-(4-chloro-2-methylphenyl)-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 41171917
ethyl 4-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26725643
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
(3R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3-hydroxypyrrolidine-1-carboxamide
CID 111431517
2,2,2-trifluoroethyl 4-[(2,4-dimethylphenyl)carbamoyl]piperidine-1-carboxylate
CID 32812975
N-(4-hydroxy-2-methylphenyl)tricyclo[3.2.1.02,4]octane-3-carboxamide
CID 103820530
N-(2,4-dimethylphenyl)-1-pentanoylpiperidine-4-carboxamide
CID 113006355
N-(2,4-dimethylphenyl)-1-[3-(trifluoromethyl)benzoyl]piperidine-3-carboxamide
CID 50804308

Frequently Asked Questions

What is the IUPAC name of (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide (CID 171679699) is (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide is CCOCCC(=O)N1C[C@@H]2CC[C@@H](C1)C2C(=O)Nc1ccc(C(F)(F)F)cc1C.
What is the InChIKey of (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is CHKPEEKZSJTMBO-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H27F3N2O3/c1-3-29-9-8-18(27)26-11-14-4-5-15(12-26)19(14)20(28)25-17-7-6-16(10-13(17)2)21(22,23)24/h6-7,10,14-15,19H,3-5,8-9,11-12H2,1-2H3,(H,25,28)/t14-,15-/m0/s1.
What are the key properties of (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide?
(1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 412.45 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R)-3-(3-ethoxypropanoyl)-N-[2-methyl-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 171679699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).