N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide

C19H18ClF3N2O2 — CID 108969164

IUPACN-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H18ClF3N2O2/c1-11-7-8-14(10-15(11)20)25-17(27)18(2,3)16(26)24-13-6-4-5-12(9-13)19(21,22)23/h4-10H,1-3H3,(H,24,26)(H,25,27)
InChIKeyDPYNTLWYPNWZHG-UHFFFAOYSA-N
MW398.81 g/mol
LogP5.27
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide

N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 108969164) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
PubChem CID108969164
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC NameN-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
SMILESCc1ccc(NC(=O)C(C)(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C19H18ClF3N2O2/c1-11-7-8-14(10-15(11)20)25-17(27)18(2,3)16(26)24-13-6-4-5-12(9-13)19(21,22)23/h4-10H,1-3H3,(H,24,26)(H,25,27)
InChIKeyDPYNTLWYPNWZHG-UHFFFAOYSA-N
XLogP5.27
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.81
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dimethylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108968157
N-(3-chloro-4-methylphenyl)-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108968011
2,2-dimethyl-N-propan-2-yl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108957311
(Z)-N-(3-chloro-4-methylphenyl)-2-cyano-3-[3-(trifluoromethyl)anilino]prop-2-enamide
CID 108822043
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
2-[3,5-bis(trifluoromethyl)anilino]-N-(3-chloro-4-methylphenyl)acetamide
CID 7922738
2,2-dimethyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 669889
N-(3-chloro-4-methylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100757579
N-(3,4-dichlorophenyl)-2-[3-(trifluoromethyl)anilino]acetamide
CID 7922707
N-(3-chloro-4-methylphenyl)-N'-(2,4-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108967810
(2R)-3,3,3-trifluoro-2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 10542294
N-[3-(dimethylamino)propyl]-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide
CID 108960617

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide (CID 108969164) is N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide is Cc1ccc(NC(=O)C(C)(C)C(=O)Nc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is DPYNTLWYPNWZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-11-7-8-14(10-15(11)20)25-17(27)18(2,3)16(26)24-13-6-4-5-12(9-13)19(21,22)23/h4-10H,1-3H3,(H,24,26)(H,25,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide?
N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 398.81 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2,2-dimethyl-N'-[3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 108969164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).