N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide

C21H30F3N3O3 — CID 69285577

IUPACN'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide
SMILESCOc1cc(NC(=O)CC(=O)NC2CCC(N(C)C(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H30F3N3O3/c1-13(2)27(3)17-7-5-15(6-8-17)25-19(28)12-20(29)26-16-9-14(21(22,23)24)10-18(11-16)30-4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyKMYJYOADNVSURG-UHFFFAOYSA-N
MW429.48 g/mol
LogP3.81
Rot. Bonds7

About N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide

N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide (PubChem CID 69285577) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide.

Molecular Properties

Compound NameN'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide
PubChem CID69285577
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC NameN'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide
SMILESCOc1cc(NC(=O)CC(=O)NC2CCC(N(C)C(C)C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C21H30F3N3O3/c1-13(2)27(3)17-7-5-15(6-8-17)25-19(28)12-20(29)26-16-9-14(21(22,23)24)10-18(11-16)30-4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,25,28)(H,26,29)
InChIKeyKMYJYOADNVSURG-UHFFFAOYSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[cycloheptyl(methyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 16577758
N-[2-(benzenesulfonylmethyl)-4-[methyl(propan-2-yl)amino]cyclohexyl]-N'-[3-(trifluoromethoxy)phenyl]propanediamide
CID 68636542
N'-(4-tert-butylphenyl)-N-cyclopropylpropanediamide
CID 108941074
N-cyclopropyl-N'-(2,5-dimethoxyphenyl)propanediamide
CID 108941097
N-(3-methoxyphenyl)-4-[methyl(propan-2-yl)amino]piperidine-1-carboxamide
CID 3615404
N-(3,5-dimethoxyphenyl)-2-piperidin-4-ylacetamide
CID 24703765
3-[3-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 86674700
N-[4-[2-[3,5-bis(trifluoromethyl)anilino]-2-oxoethyl]cyclohexyl]-3,4-dihydro-2H-pyrrole-5-carboxamide
CID 143903167
N-[3,5-bis(trifluoromethyl)phenyl]-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 100796945
2-[cyclopropyl(2-hydroxyethyl)amino]-N-(3,5-dimethoxyphenyl)acetamide
CID 60510265
2-(3-amino-5-methoxyanilino)-N-cyclopropylacetamide
CID 80730738
N-(3,5-dimethoxyphenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 46594714

Frequently Asked Questions

What is the IUPAC name of N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?
The IUPAC name of N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide (CID 69285577) is N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide.
What is the SMILES notation for N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?
The canonical SMILES for N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide is COc1cc(NC(=O)CC(=O)NC2CCC(N(C)C(C)C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?
The InChIKey is KMYJYOADNVSURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O3/c1-13(2)27(3)17-7-5-15(6-8-17)25-19(28)12-20(29)26-16-9-14(21(22,23)24)10-18(11-16)30-4/h9-11,13,15,17H,5-8,12H2,1-4H3,(H,25,28)(H,26,29).
What are the key properties of N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide?
N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide has a molecular weight of 429.48 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-methoxy-5-(trifluoromethyl)phenyl]-N-[4-[methyl(propan-2-yl)amino]cyclohexyl]propanediamide is sourced from PubChem (CID 69285577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).