N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide

C23H28F3N3O2 — CID 4656137

IUPACN-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
SMILESCCCCCC(=O)NCCN(C(=O)Nc1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O2/c1-3-4-5-9-21(30)27-14-15-29(20-8-6-7-18(16-20)23(24,25)26)22(31)28-19-12-10-17(2)11-13-19/h6-8,10-13,16H,3-5,9,14-15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWGHODUUVNIRUNS-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.75
Rot. Bonds9

About N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide

N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide (PubChem CID 4656137) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide.

Molecular Properties

Compound NameN-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
PubChem CID4656137
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC NameN-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide
SMILESCCCCCC(=O)NCCN(C(=O)Nc1ccc(C)cc1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H28F3N3O2/c1-3-4-5-9-21(30)27-14-15-29(20-8-6-7-18(16-20)23(24,25)26)22(31)28-19-12-10-17(2)11-13-19/h6-8,10-13,16H,3-5,9,14-15H2,1-2H3,(H,27,30)(H,28,31)
InChIKeyWGHODUUVNIRUNS-UHFFFAOYSA-N
XLogP5.75
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]nonanamide
CID 4235291
N-[2-[N-[(4-nitrophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]dodecanamide
CID 5199452
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]-3-(trifluoromethyl)benzamide
CID 42700455
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]cyclohexanecarboxamide
CID 42700449
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
N-[2-[4-fluoro-N-(phenylcarbamoyl)anilino]ethyl]decanamide
CID 42705463
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
CID 42700426
1-[2-[(2,6-dimethylphenyl)carbamoylamino]ethyl]-3-(4-nitrophenyl)-1-[3-(trifluoromethyl)phenyl]urea
CID 3720684
N-[3-(trifluoromethyl)phenyl]hexanamide
CID 4609508
N-[2-[4-fluoro-N-[(4-nitrophenyl)carbamoyl]anilino]ethyl]hexanamide
CID 42706929

Frequently Asked Questions

What is the IUPAC name of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide?
The IUPAC name of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide (CID 4656137) is N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide.
What is the SMILES notation for N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide?
The canonical SMILES for N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide is CCCCCC(=O)NCCN(C(=O)Nc1ccc(C)cc1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide?
The InChIKey is WGHODUUVNIRUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-3-4-5-9-21(30)27-14-15-29(20-8-6-7-18(16-20)23(24,25)26)22(31)28-19-12-10-17(2)11-13-19/h6-8,10-13,16H,3-5,9,14-15H2,1-2H3,(H,27,30)(H,28,31).
What are the key properties of N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide?
N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide has a molecular weight of 435.49 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]hexanamide is sourced from PubChem (CID 4656137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).