[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate

C28H29F3N2O3 — CID 144959452

IUPAC[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate
SMILESCN(C(=O)NCCCCCCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OC=O
InChIInChI=1S/C28H29F3N2O3/c1-33(27(35)32-18-8-3-2-5-9-21-10-6-4-7-11-21)25-19-23(14-17-26(25)36-20-34)22-12-15-24(16-13-22)28(29,30)31/h4,6-7,10-17,19-20H,2-3,5,8-9,18H2,1H3,(H,32,35)
InChIKeyFPHYQGQNSXBHFZ-UHFFFAOYSA-N
MW498.55 g/mol
LogP6.86
Rot. Bonds11

About [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate

[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate (PubChem CID 144959452) has the molecular formula C28H29F3N2O3 and a molecular weight of 498.55 g/mol. Its IUPAC name is [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate.

Molecular Properties

Compound Name[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate
PubChem CID144959452
Molecular FormulaC28H29F3N2O3
Molecular Weight498.55 g/mol
Exact Mass498.21
IUPAC Name[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate
SMILESCN(C(=O)NCCCCCCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OC=O
InChIInChI=1S/C28H29F3N2O3/c1-33(27(35)32-18-8-3-2-5-9-21-10-6-4-7-11-21)25-19-23(14-17-26(25)36-20-34)22-12-15-24(16-13-22)28(29,30)31/h4,6-7,10-17,19-20H,2-3,5,8-9,18H2,1H3,(H,32,35)
InChIKeyFPHYQGQNSXBHFZ-UHFFFAOYSA-N
XLogP6.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methoxybenzoyl)-2-[methyl(6-phenylhexylcarbamoyl)amino]phenyl] formate
CID 139499724
methyl 2-oxo-2-[2-phenoxy-N-(4-phenylbutyl)-5-[4-(trifluoromethoxy)phenyl]anilino]acetate
CID 58008071
3-[[4-[7-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoic acid
CID 67484764
1-[2-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]-1-ethyl-3-(2-phenylethyl)urea
CID 175268906
2-amino-2-methyl-N-(5-phenylpentyl)propanamide
CID 119317062
8-phenyloctylcarbamic acid
CID 90271205
5-[2-(4-phenylbutylamino)-4-[4-(trifluoromethoxy)phenyl]phenoxy]pentyl acetate
CID 58007942
2-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]benzoic acid
CID 68869462
N-(4-phenylbutyl)-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 4583432
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
2-amino-2-methyl-N-(5-phenylpentyl)propanamide;hydrochloride
CID 119317061
1-hexyl-3-[4-(trifluoromethyl)phenyl]benzene
CID 91286869

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate?
The IUPAC name of [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate (CID 144959452) is [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate.
What is the SMILES notation for [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate?
The canonical SMILES for [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate is CN(C(=O)NCCCCCCc1ccccc1)c1cc(-c2ccc(C(F)(F)F)cc2)ccc1OC=O.
What is the InChIKey of [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate?
The InChIKey is FPHYQGQNSXBHFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O3/c1-33(27(35)32-18-8-3-2-5-9-21-10-6-4-7-11-21)25-19-23(14-17-26(25)36-20-34)22-12-15-24(16-13-22)28(29,30)31/h4,6-7,10-17,19-20H,2-3,5,8-9,18H2,1H3,(H,32,35).
What are the key properties of [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate?
[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate has a molecular weight of 498.55 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate is sourced from PubChem (CID 144959452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).