N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

C19H23F3N2O2 — CID 9295468

IUPACN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H]2CCCC[C@H]2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)16-7-5-14(6-8-16)18(26)23-11-17(25)24-10-9-13-3-1-2-4-15(13)12-24/h5-8,13,15H,1-4,9-12H2,(H,23,26)/t13-,15+/m1/s1
InChIKeyIBOFBUSIODSSNI-HIFRSBDPSA-N
MW368.40 g/mol
LogP3.47
Rot. Bonds3

About N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide

N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (PubChem CID 9295468) has the molecular formula C19H23F3N2O2 and a molecular weight of 368.40 g/mol. Its IUPAC name is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
PubChem CID9295468
Molecular FormulaC19H23F3N2O2
Molecular Weight368.40 g/mol
Exact Mass368.17
IUPAC NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
SMILESO=C(NCC(=O)N1CC[C@H]2CCCC[C@H]2C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H23F3N2O2/c20-19(21,22)16-7-5-14(6-8-16)18(26)23-11-17(25)24-10-9-13-3-1-2-4-15(13)12-24/h5-8,13,15H,1-4,9-12H2,(H,23,26)/t13-,15+/m1/s1
InChIKeyIBOFBUSIODSSNI-HIFRSBDPSA-N
XLogP3.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295385
N-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-bromobenzamide
CID 9295389
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119376008
N-[3-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-oxopropyl]-4-tert-butylbenzamide
CID 9296439
N-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide;hydrochloride
CID 119624595
N-[2-oxo-2-[3-(4-phenylpiperidin-1-yl)pyrrolidin-1-yl]ethyl]-4-(trifluoromethyl)benzamide
CID 59764809
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574477
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 55320542
4-fluoro-N-[2-oxo-2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]benzamide
CID 46413222
1-[2-[(4-tert-butylbenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120533814
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9081766
tert-butyl N-[2-oxo-2-[4-[[[4-(trifluoromethyl)benzoyl]amino]methyl]piperidin-1-yl]ethyl]carbamate
CID 108916564

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide (CID 9295468) is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is O=C(NCC(=O)N1CC[C@H]2CCCC[C@H]2C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is IBOFBUSIODSSNI-HIFRSBDPSA-N. The full InChI is InChI=1S/C19H23F3N2O2/c20-19(21,22)16-7-5-14(6-8-16)18(26)23-11-17(25)24-10-9-13-3-1-2-4-15(13)12-24/h5-8,13,15H,1-4,9-12H2,(H,23,26)/t13-,15+/m1/s1.
What are the key properties of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide?
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 368.40 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 9295468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).