N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride

C22H27ClFN3O2 — CID 119282882

IUPACN-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C22H26FN3O2.ClH/c23-18-12-11-17(14-20(18)26-21(27)16-9-5-2-6-10-16)25-22(28)19(24)13-15-7-3-1-4-8-15;/h1,3-4,7-8,11-12,14,16,19H,2,5-6,9-10,13,24H2,(H,25,28)(H,26,27);1H
InChIKeyHTOBYKOQSUCCJY-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.27
Rot. Bonds6

About N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride

N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride (PubChem CID 119282882) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride.

Molecular Properties

Compound NameN-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
PubChem CID119282882
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC NameN-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
SMILESCl.NC(Cc1ccccc1)C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1
InChIInChI=1S/C22H26FN3O2.ClH/c23-18-12-11-17(14-20(18)26-21(27)16-9-5-2-6-10-16)25-22(28)19(24)13-15-7-3-1-4-8-15;/h1,3-4,7-8,11-12,14,16,19H,2,5-6,9-10,13,24H2,(H,25,28)(H,26,27);1H
InChIKeyHTOBYKOQSUCCJY-UHFFFAOYSA-N
XLogP4.27
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 119282883
N-[5-(2-aminopentanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
CID 119282895
N-[4-[[(2S)-2-amino-3-phenylpropanoyl]amino]phenyl]cyclopropanecarboxamide
CID 119276864
N-[5-(3-aminopropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride
CID 119282872
N-[5-[(2-acetamido-2-cyclopentylacetyl)amino]-2-fluorophenyl]cyclohexanecarboxamide
CID 55776993
(2S)-2-amino-N-[3-(cyclopropylsulfamoyl)-4-fluorophenyl]-3-phenylpropanamide;hydrochloride
CID 119331442
(2R)-2-amino-N-(4-fluoro-3-methylphenyl)-3-phenylpropanamide
CID 78917568
N-[3-(cyclohexanecarbonylamino)-4-fluorophenyl]piperidine-4-carboxamide;hydrochloride
CID 119282876
N-(5-acetamido-2-fluorophenyl)cyclobutanecarboxamide
CID 46429163
N-[5-(2-butylsulfanylpropanoylamino)-2-fluorophenyl]cyclohexanecarboxamide
CID 55925288
cis-(1R,3S)-3-[[3-(cyclohexanecarbonylamino)-4-fluorophenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122065318
N-[2-fluoro-5-(2-methylbutanoylamino)phenyl]cyclopropanecarboxamide
CID 42948485

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride?
The IUPAC name of N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride (CID 119282882) is N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride.
What is the SMILES notation for N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride?
The canonical SMILES for N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride is Cl.NC(Cc1ccccc1)C(=O)Nc1ccc(F)c(NC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride?
The InChIKey is HTOBYKOQSUCCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2.ClH/c23-18-12-11-17(14-20(18)26-21(27)16-9-5-2-6-10-16)25-22(28)19(24)13-15-7-3-1-4-8-15;/h1,3-4,7-8,11-12,14,16,19H,2,5-6,9-10,13,24H2,(H,25,28)(H,26,27);1H.
What are the key properties of N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride?
N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2-amino-3-phenylpropanoyl)amino]-2-fluorophenyl]cyclohexanecarboxamide;hydrochloride is sourced from PubChem (CID 119282882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).