N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide

C26H36FN3O2 — CID 42726117

IUPACN-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide
SMILESCc1ccc(NC(=O)N(CCCNC(=O)CC(C)CC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H36FN3O2/c1-19-7-11-22(12-8-19)29-25(32)30(23-13-9-21(27)10-14-23)16-6-15-28-24(31)17-20(2)18-26(3,4)5/h7-14,20H,6,15-18H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyVHOWRSANGOOMAU-UHFFFAOYSA-N
MW441.59 g/mol
LogP6.14
Rot. Bonds9

About N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide

N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide (PubChem CID 42726117) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide
PubChem CID42726117
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC NameN-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide
SMILESCc1ccc(NC(=O)N(CCCNC(=O)CC(C)CC(C)(C)C)c2ccc(F)cc2)cc1
InChIInChI=1S/C26H36FN3O2/c1-19-7-11-22(12-8-19)29-25(32)30(23-13-9-21(27)10-14-23)16-6-15-28-24(31)17-20(2)18-26(3,4)5/h7-14,20H,6,15-18H2,1-5H3,(H,28,31)(H,29,32)
InChIKeyVHOWRSANGOOMAU-UHFFFAOYSA-N
XLogP6.14
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 56.14
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-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]ethyl]-3,5,5-trimethylhexanamide
CID 42706900
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]heptanamide
CID 42726462
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3-phenylpropanamide
CID 42726244
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-2,2-diphenylacetamide
CID 42726048
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]benzamide
CID 42725862
2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethylazanium
CID 6941397
1-(2-aminoethyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)urea
CID 770559
2-chloro-N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]-2-phenylacetamide
CID 4661824
N-[2-[N-[(2-fluorophenyl)carbamoyl]-4-phenoxyanilino]ethyl]-3,5,5-trimethylhexanamide
CID 42725908
N-[2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethyl]benzamide
CID 42705527
1-[3-(butylcarbamoylamino)propyl]-3-(4-chlorophenyl)-1-(4-fluorophenyl)urea
CID 42704493
N-[3-[4-fluoro-N-[(3-methylphenyl)carbamoyl]anilino]propyl]hexanamide
CID 42705328

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide?
The IUPAC name of N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide (CID 42726117) is N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide?
The canonical SMILES for N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide is Cc1ccc(NC(=O)N(CCCNC(=O)CC(C)CC(C)(C)C)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide?
The InChIKey is VHOWRSANGOOMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-19-7-11-22(12-8-19)29-25(32)30(23-13-9-21(27)10-14-23)16-6-15-28-24(31)17-20(2)18-26(3,4)5/h7-14,20H,6,15-18H2,1-5H3,(H,28,31)(H,29,32).
What are the key properties of N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide?
N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide has a molecular weight of 441.59 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]propyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 42726117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).