N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide

C32H39F3N2O — CID 67188920

IUPACN-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C32H39F3N2O/c1-3-5-6-7-8-9-10-25-11-17-28(18-12-25)31(38)36-30-21-15-27(16-22-30)24-37(4-2)23-26-13-19-29(20-14-26)32(33,34)35/h11-22H,3-10,23-24H2,1-2H3,(H,36,38)
InChIKeyNDEDZRDOBYXALO-UHFFFAOYSA-N
MW524.67 g/mol
LogP8.88
Rot. Bonds14

About N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide

N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide (PubChem CID 67188920) has the molecular formula C32H39F3N2O and a molecular weight of 524.67 g/mol. Its IUPAC name is N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide.

Molecular Properties

Compound NameN-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
PubChem CID67188920
Molecular FormulaC32H39F3N2O
Molecular Weight524.67 g/mol
Exact Mass524.30
IUPAC NameN-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide
SMILESCCCCCCCCc1ccc(C(=O)Nc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1
InChIInChI=1S/C32H39F3N2O/c1-3-5-6-7-8-9-10-25-11-17-28(18-12-25)31(38)36-30-21-15-27(16-22-30)24-37(4-2)23-26-13-19-29(20-14-26)32(33,34)35/h11-22H,3-10,23-24H2,1-2H3,(H,36,38)
InChIKeyNDEDZRDOBYXALO-UHFFFAOYSA-N
XLogP8.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.67
LogP ≤ 58.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-heptylbenzamide
CID 143018159
N-(4-ethylphenyl)-4-pentylbenzamide
CID 142206594
1-tetradecyl-4-(trifluoromethyl)benzene
CID 15527477
N-(4-butylphenyl)-4-(trifluoromethylsulfonylamino)benzamide
CID 20630469
2-oxo-2-[[4-(tridecanoylamino)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 10152904
4-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]benzamide
CID 4880235
1-(4-hexylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 27255794
N-(4-butylphenyl)-6-(trifluoromethyl)pyridine-3-carboxamide
CID 33163993
2-fluoro-5-[(4-hexylbenzoyl)amino]benzenesulfonic acid
CID 139946874
N-(4-butylphenyl)-4-(4,4-dimethylpent-2-en-2-yl)benzamide
CID 72568774
2-[[4-[2-(4-hexylphenyl)ethyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid;2-[[4-(11-hydroxyundecyl)phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-oxoacetic acid
CID 159476304
2-[[4-[3-[(4-pentylphenyl)methylcarbamoyl]phenyl]phenyl]methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 154454031

Frequently Asked Questions

What is the IUPAC name of N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide?
The IUPAC name of N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide (CID 67188920) is N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide.
What is the SMILES notation for N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide?
The canonical SMILES for N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide is CCCCCCCCc1ccc(C(=O)Nc2ccc(CN(CC)Cc3ccc(C(F)(F)F)cc3)cc2)cc1.
What is the InChIKey of N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide?
The InChIKey is NDEDZRDOBYXALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N2O/c1-3-5-6-7-8-9-10-25-11-17-28(18-12-25)31(38)36-30-21-15-27(16-22-30)24-37(4-2)23-26-13-19-29(20-14-26)32(33,34)35/h11-22H,3-10,23-24H2,1-2H3,(H,36,38).
What are the key properties of N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide?
N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide has a molecular weight of 524.67 g/mol, XLogP of 8.88, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-4-octylbenzamide is sourced from PubChem (CID 67188920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).