N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C22H32F3N3O3 — CID 69285563

IUPACN-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H32F3N3O3/c1-14(2)28(3)18-8-9-19(16(11-18)13-31-4)27-20(29)12-26-21(30)15-6-5-7-17(10-15)22(23,24)25/h5-7,10,14,16,18-19H,8-9,11-13H2,1-4H3,(H,26,30)(H,27,29)/t16-,18+,19-/m0/s1
InChIKeyOZSUEZWETKBTTF-UHOSZYNNSA-N
MW443.51 g/mol
LogP3.08
Rot. Bonds8

About N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69285563) has the molecular formula C22H32F3N3O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69285563
Molecular FormulaC22H32F3N3O3
Molecular Weight443.51 g/mol
Exact Mass443.24
IUPAC NameN-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCOC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H32F3N3O3/c1-14(2)28(3)18-8-9-19(16(11-18)13-31-4)27-20(29)12-26-21(30)15-6-5-7-17(10-15)22(23,24)25/h5-7,10,14,16,18-19H,8-9,11-13H2,1-4H3,(H,26,30)(H,27,29)/t16-,18+,19-/m0/s1
InChIKeyOZSUEZWETKBTTF-UHOSZYNNSA-N
XLogP3.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide 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

N-3-trifluoromethylbenzoyl-L-leucine-glycine nitrile (35)
CID 127054405
N-[2-[[(2S,3S)-3-hydroxy-1-(2-methylpropylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11553489
N-[2-[[(2S,3S)-1-(cyclohexylmethylamino)-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11590644
N-[2-[[(2S,3S)-3-hydroxy-1-(3-methylbutylamino)hexan-2-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 11690536
N-[2-[[4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 57396900
N-[2-oxo-2-[[4-(propan-2-ylamino)cyclohexyl]amino]ethyl]-3-(trifluoromethyl)benzamide
CID 57398651
N-[2-[[(1S,2S,4R)-2-(2-methoxyethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285465
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285531
N-[2-[[(1S,2R,4R)-2-butyl-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69285794
N-[2-[[(1S,2R,4R)-2-(3-methylbutyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 69286635
N-[2-[[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-(2-phenylethyl)cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 122178128
Ethyl 2-{3-oxo-1-[3-(trifluoromethyl)benzoyl]-2-piperazinyl}acetate
CID 3767276

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69285563) is N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is COC[C@@H]1C[C@H](N(C)C(C)C)CC[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is OZSUEZWETKBTTF-UHOSZYNNSA-N. The full InChI is InChI=1S/C22H32F3N3O3/c1-14(2)28(3)18-8-9-19(16(11-18)13-31-4)27-20(29)12-26-21(30)15-6-5-7-17(10-15)22(23,24)25/h5-7,10,14,16,18-19H,8-9,11-13H2,1-4H3,(H,26,30)(H,27,29)/t16-,18+,19-/m0/s1.
What are the key properties of N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 443.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S,2R,4R)-2-(methoxymethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69285563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).