4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide

C29H41F3N2O — CID 173223113

IUPAC4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CCC(N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H41F3N2O/c1-2-3-4-5-6-7-8-9-10-11-22-34-28(35)25-15-12-23(13-16-25)14-21-27(33)24-17-19-26(20-18-24)29(30,31)32/h12-13,15-20,27H,2-11,14,21-22,33H2,1H3,(H,34,35)
InChIKeyUUFISOBZMXBZMN-UHFFFAOYSA-N
MW490.65 g/mol
LogP7.99
Rot. Bonds16

About 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide

4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide (PubChem CID 173223113) has the molecular formula C29H41F3N2O and a molecular weight of 490.65 g/mol. Its IUPAC name is 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide.

Molecular Properties

Compound Name4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
PubChem CID173223113
Molecular FormulaC29H41F3N2O
Molecular Weight490.65 g/mol
Exact Mass490.32
IUPAC Name4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(CCC(N)c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C29H41F3N2O/c1-2-3-4-5-6-7-8-9-10-11-22-34-28(35)25-15-12-23(13-16-25)14-21-27(33)24-17-19-26(20-18-24)29(30,31)32/h12-13,15-20,27H,2-11,14,21-22,33H2,1H3,(H,34,35)
InChIKeyUUFISOBZMXBZMN-UHFFFAOYSA-N
XLogP7.99
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.65
LogP ≤ 57.99
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

2-[[4-(dodecylcarbamoyl)phenyl]methyl-[1-[4-(trifluoromethyl)phenyl]butyl]amino]-2-oxoacetic acid
CID 67189051
[4-(dodecylcarbamoyl)phenyl]methyl-ethyl-[4-(trifluoromethyl)phenyl]azanium
CID 173223124
N-hexyl-4-propylbenzamide
CID 70894310
N-pentyl-4-propylbenzamide
CID 70894308
2-[[(2R)-2-amino-6-[(4-octylbenzoyl)amino]hexanoyl]amino]acetic acid
CID 10251523
4-(aminomethyl)-N-dodecylbenzamide
CID 67188292
2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide
CID 162721267
(1R)-1-[4-(trifluoromethyl)phenyl]hexan-1-amine;hydrochloride
CID 171199061
4-tert-butyl-N-nonylbenzamide
CID 4642451
4-hexyl-N-(4,4,5,5,5-pentafluoropentyl)benzamide
CID 173258469
(2S)-2-amino-N-[2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethyl]hexanamide;hydrochloride
CID 162721213
4-(chloromethyl)-N-hexylbenzamide
CID 43168029

Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide?
The IUPAC name of 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide (CID 173223113) is 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide.
What is the SMILES notation for 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide?
The canonical SMILES for 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide is CCCCCCCCCCCCNC(=O)c1ccc(CCC(N)c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide?
The InChIKey is UUFISOBZMXBZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N2O/c1-2-3-4-5-6-7-8-9-10-11-22-34-28(35)25-15-12-23(13-16-25)14-21-27(33)24-17-19-26(20-18-24)29(30,31)32/h12-13,15-20,27H,2-11,14,21-22,33H2,1H3,(H,34,35).
What are the key properties of 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide?
4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide has a molecular weight of 490.65 g/mol, XLogP of 7.99, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-3-[4-(trifluoromethyl)phenyl]propyl]-N-dodecylbenzamide is sourced from PubChem (CID 173223113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).