N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride

C22H27ClFN3O2 — CID 119300704

IUPACN-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride
SMILESCC(NC(=O)C1(N)CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H26FN3O2.ClH/c1-15(25-21(28)22(24)13-3-2-4-14-22)16-7-11-19(12-8-16)26-20(27)17-5-9-18(23)10-6-17;/h5-12,15H,2-4,13-14,24H2,1H3,(H,25,28)(H,26,27);1H
InChIKeyIUPXRFZCDQMJRJ-UHFFFAOYSA-N
MW419.93 g/mol
LogP4.34
Rot. Bonds5

About N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride

N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride (PubChem CID 119300704) has the molecular formula C22H27ClFN3O2 and a molecular weight of 419.93 g/mol. Its IUPAC name is N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride
PubChem CID119300704
Molecular FormulaC22H27ClFN3O2
Molecular Weight419.93 g/mol
Exact Mass419.18
IUPAC NameN-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride
SMILESCC(NC(=O)C1(N)CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C22H26FN3O2.ClH/c1-15(25-21(28)22(24)13-3-2-4-14-22)16-7-11-19(12-8-16)26-20(27)17-5-9-18(23)10-6-17;/h5-12,15H,2-4,13-14,24H2,1H3,(H,25,28)(H,26,27);1H
InChIKeyIUPXRFZCDQMJRJ-UHFFFAOYSA-N
XLogP4.34
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 81350015
1-amino-N-(4-fluorophenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119261942
1-amino-N-[1-[4-(trifluoromethyl)phenyl]ethyl]cyclohexane-1-carboxamide
CID 119280379
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]oxane-4-carboxamide
CID 115295213
4-(carbamoylamino)-N-[(1S)-1-(4-fluorophenyl)ethyl]benzamide
CID 2454749
1-amino-N-(4-propan-2-ylphenyl)cyclohexane-1-carboxamide;hydrochloride
CID 119262760
N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]oxirane-2-carboxamide
CID 154796734
1-amino-N-[1-(4-ethylphenyl)ethyl]cyclopentane-1-carboxamide
CID 60866681
N-[4-[1-[[2-(cyclopropylmethylamino)acetyl]amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride
CID 119744056
4-fluoro-N-[4-[1-[[2-methyl-3-(methylamino)propanoyl]amino]ethyl]phenyl]benzamide
CID 119744059
2-fluoro-N-[1-[4-[(4-fluorobenzoyl)amino]phenyl]ethyl]benzamide
CID 55916551
1-amino-N-[1-(4-fluorophenyl)-2,2-dimethylpropyl]cyclopentane-1-carboxamide
CID 60852822

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride (CID 119300704) is N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride is CC(NC(=O)C1(N)CCCCC1)c1ccc(NC(=O)c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is IUPXRFZCDQMJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O2.ClH/c1-15(25-21(28)22(24)13-3-2-4-14-22)16-7-11-19(12-8-16)26-20(27)17-5-9-18(23)10-6-17;/h5-12,15H,2-4,13-14,24H2,1H3,(H,25,28)(H,26,27);1H.
What are the key properties of N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride?
N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 419.93 g/mol, XLogP of 4.34, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[(1-aminocyclohexanecarbonyl)amino]ethyl]phenyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119300704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).