N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide

C26H34F3N3O3 — CID 68617936

IUPACN'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N3O3/c1-5-6-23(33)22(15-30-14-19-9-7-16(2)11-18(19)4)32-25(35)13-24(34)31-20-10-8-17(3)21(12-20)26(27,28)29/h7-12,22-23,30,33H,5-6,13-15H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-/m0/s1
InChIKeyIYXKITJKYJTLAE-GOTSBHOMSA-N
MW493.57 g/mol
LogP4.39
Rot. Bonds11

About N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide

N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 68617936) has the molecular formula C26H34F3N3O3 and a molecular weight of 493.57 g/mol. Its IUPAC name is N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide
PubChem CID68617936
Molecular FormulaC26H34F3N3O3
Molecular Weight493.57 g/mol
Exact Mass493.26
IUPAC NameN'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide
SMILESCCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1ccc(C)c(C(F)(F)F)c1
InChIInChI=1S/C26H34F3N3O3/c1-5-6-23(33)22(15-30-14-19-9-7-16(2)11-18(19)4)32-25(35)13-24(34)31-20-10-8-17(3)21(12-20)26(27,28)29/h7-12,22-23,30,33H,5-6,13-15H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-/m0/s1
InChIKeyIYXKITJKYJTLAE-GOTSBHOMSA-N
XLogP4.39
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.57
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide 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-[2-[[(2S,3R)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(ethylcarbamoylamino)-5-(trifluoromethyl)benzamide
CID 10231479
N-[2-[[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]amino]-2-oxoethyl]-2-(propan-2-ylamino)-5-(trifluoromethyl)benzamide
CID 10165625
1-[(2,4-dimethylphenyl)methylamino]pentan-2-ol
CID 111118848
N'-[1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N'-[3-(propylamino)-5-(trifluoromethyl)phenyl]propanediamide
CID 69490047
2-(2,4-dimethylphenyl)-N-(4-methylphenyl)acetamide
CID 7596977
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(2,4-dimethylphenyl)propanediamide
CID 108953519
(2S)-1-[(2,4-dimethylphenyl)methylamino]propan-2-ol
CID 93033161
2-(2-chlorophenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 18290212
N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-(3,5-dimethylphenyl)propanediamide
CID 108953737
N-butan-2-yl-2-[4-methyl-3-(trifluoromethyl)anilino]acetamide
CID 60721340
2-(4-ethoxyphenyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]acetamide
CID 24583920
4-chloro-N-[4-methyl-3-(trifluoromethyl)phenyl]butanamide
CID 63308876

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide (CID 68617936) is N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide is CCC[C@H](O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CC(=O)Nc1ccc(C)c(C(F)(F)F)c1.
What is the InChIKey of N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is IYXKITJKYJTLAE-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H34F3N3O3/c1-5-6-23(33)22(15-30-14-19-9-7-16(2)11-18(19)4)32-25(35)13-24(34)31-20-10-8-17(3)21(12-20)26(27,28)29/h7-12,22-23,30,33H,5-6,13-15H2,1-4H3,(H,31,34)(H,32,35)/t22-,23-/m0/s1.
What are the key properties of N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide?
N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 493.57 g/mol, XLogP of 4.39, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3S)-1-[(2,4-dimethylphenyl)methylamino]-3-hydroxyhexan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 68617936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).