4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

C16H23ClF3N3O2 — CID 119726154

IUPAC4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCl.NCCCCCCC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C16H22F3N3O2.ClH/c17-16(18,19)11-21-15(24)12-6-8-13(9-7-12)22-14(23)5-3-1-2-4-10-20;/h6-9H,1-5,10-11,20H2,(H,21,24)(H,22,23);1H
InChIKeyCBDGOSVEPZDKDA-UHFFFAOYSA-N
MW381.83 g/mol
LogP3.25
Rot. Bonds9

About 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride

4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (PubChem CID 119726154) has the molecular formula C16H23ClF3N3O2 and a molecular weight of 381.83 g/mol. Its IUPAC name is 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
PubChem CID119726154
Molecular FormulaC16H23ClF3N3O2
Molecular Weight381.83 g/mol
Exact Mass381.14
IUPAC Name4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
SMILESCl.NCCCCCCC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C16H22F3N3O2.ClH/c17-16(18,19)11-21-15(24)12-6-8-13(9-7-12)22-14(23)5-3-1-2-4-10-20;/h6-9H,1-5,10-11,20H2,(H,21,24)(H,22,23);1H
InChIKeyCBDGOSVEPZDKDA-UHFFFAOYSA-N
XLogP3.25
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.83
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-aminopropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 119290874
7-amino-N-[4-(2,2,2-trifluoroethylsulfamoyl)phenyl]heptanamide;hydrochloride
CID 119692432
4-(6-aminohexanoylamino)benzamide
CID 24702559
4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
4-(3-cyclohexylpropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 46803503
7-amino-N-(4-bromophenyl)heptanamide;hydrochloride
CID 119670334
6-amino-N-[4-(carbamoylamino)phenyl]hexanamide
CID 43711108
4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 30822215
7-amino-N-[4-[(carbamoylamino)methyl]phenyl]heptanamide;hydrochloride
CID 119757592
4-(6-fluorohexanoylamino)benzoic acid
CID 101304564
4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075740
methyl 3-[[4-(4-aminobutanoylamino)benzoyl]amino]propanoate
CID 119277505

Frequently Asked Questions

What is the IUPAC name of 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The IUPAC name of 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride (CID 119726154) is 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The canonical SMILES for 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is Cl.NCCCCCCC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
The InChIKey is CBDGOSVEPZDKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2.ClH/c17-16(18,19)11-21-15(24)12-6-8-13(9-7-12)22-14(23)5-3-1-2-4-10-20;/h6-9H,1-5,10-11,20H2,(H,21,24)(H,22,23);1H.
What are the key properties of 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride?
4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride has a molecular weight of 381.83 g/mol, XLogP of 3.25, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride is sourced from PubChem (CID 119726154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).