N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

C21H25F3N2O3 — CID 43072108

IUPACN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2CC3CCCC(C2)C3=O)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O3/c1-2-26(20(29)21(22,23)24)12-13-5-3-8-17(9-13)25-19(28)16-10-14-6-4-7-15(11-16)18(14)27/h3,5,8-9,14-16H,2,4,6-7,10-12H2,1H3,(H,25,28)
InChIKeyLBKGAOVATQSUBH-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.93
Rot. Bonds5

About N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (PubChem CID 43072108) has the molecular formula C21H25F3N2O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
PubChem CID43072108
Molecular FormulaC21H25F3N2O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)C2CC3CCCC(C2)C3=O)c1)C(=O)C(F)(F)F
InChIInChI=1S/C21H25F3N2O3/c1-2-26(20(29)21(22,23)24)12-13-5-3-8-17(9-13)25-19(28)16-10-14-6-4-7-15(11-16)18(14)27/h3,5,8-9,14-16H,2,4,6-7,10-12H2,1H3,(H,25,28)
InChIKeyLBKGAOVATQSUBH-UHFFFAOYSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide with MolForge

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Related Compounds

3-amino-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 119732638
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119732670
9-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120985748
3-amino-N-[3-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]cyclopentane-1-carboxamide
CID 119732249
N-[[3-[[2-(cyclopropylmethylamino)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide;hydrochloride
CID 119732650
(1S,5S)-N-(3-acetylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 50986057
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55674063
(2R,3S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylmorpholine-3-carboxamide
CID 120925553
9-oxo-N-phenylbicyclo[3.3.1]nonane-3-carboxamide
CID 2997747
N-(3,4-dimethylphenyl)-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 17434309
N-[3-(methylcarbamoyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 43000554
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide (CID 43072108) is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide.
What is the SMILES notation for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The canonical SMILES for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is CCN(Cc1cccc(NC(=O)C2CC3CCCC(C2)C3=O)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
The InChIKey is LBKGAOVATQSUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O3/c1-2-26(20(29)21(22,23)24)12-13-5-3-8-17(9-13)25-19(28)16-10-14-6-4-7-15(11-16)18(14)27/h3,5,8-9,14-16H,2,4,6-7,10-12H2,1H3,(H,25,28).
What are the key properties of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide?
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide has a molecular weight of 410.44 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide is sourced from PubChem (CID 43072108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).