3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide

C26H18FN5O — CID 77161377

IUPAC3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide
SMILESN#Cc1ccc(-c2cnc(C(Cc3ccccc3)NC(=O)c3ccc(F)c(C#N)c3)[nH]2)cc1
InChIInChI=1S/C26H18FN5O/c27-22-11-10-20(13-21(22)15-29)26(33)32-23(12-17-4-2-1-3-5-17)25-30-16-24(31-25)19-8-6-18(14-28)7-9-19/h1-11,13,16,23H,12H2,(H,30,31)(H,32,33)
InChIKeyLSXHKYBWDPTRON-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.67
Rot. Bonds6

About 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide

3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide (PubChem CID 77161377) has the molecular formula C26H18FN5O and a molecular weight of 435.46 g/mol. Its IUPAC name is 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide
PubChem CID77161377
Molecular FormulaC26H18FN5O
Molecular Weight435.46 g/mol
Exact Mass435.15
IUPAC Name3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide
SMILESN#Cc1ccc(-c2cnc(C(Cc3ccccc3)NC(=O)c3ccc(F)c(C#N)c3)[nH]2)cc1
InChIInChI=1S/C26H18FN5O/c27-22-11-10-20(13-21(22)15-29)26(33)32-23(12-17-4-2-1-3-5-17)25-30-16-24(31-25)19-8-6-18(14-28)7-9-19/h1-11,13,16,23H,12H2,(H,30,31)(H,32,33)
InChIKeyLSXHKYBWDPTRON-UHFFFAOYSA-N
XLogP4.67
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-[5-(4-carbamimidoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]benzamide
CID 25216176
4-carbamimidoyl-N-[2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]benzamide
CID 66675175
N-[1-(4-cyanophenyl)-2-phenylethyl]benzamide
CID 164679164
4-(aminomethyl)-N-[1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-[3-(difluoromethoxy)phenyl]ethyl]benzamide
CID 25216432
methyl 4-[2-[(1S)-1-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-2-phenylethyl]-1H-imidazol-5-yl]benzoate
CID 66674821
2-[[4-[[N-[(4-cyanophenyl)methyl]-4-fluoroanilino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 53491944
4-cyano-N-[1-oxo-3-phenyl-1-(propylamino)propan-2-yl]benzamide
CID 101492596
3-[(1S)-1-[5-(4-carbamoylphenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-cyano-2-ethylbenzamide
CID 140531661
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(5-phenyl-1H-imidazol-2-yl)ethyl]cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118720985
N-[(1S)-7-oxo-1-(5-phenyl-1H-imidazol-2-yl)octyl]pyridine-3-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 171932958
3-cyano-4-fluorobenzohydrazide
CID 59234832
[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid
CID 142696255

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide?
The IUPAC name of 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide (CID 77161377) is 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide.
What is the SMILES notation for 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide?
The canonical SMILES for 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide is N#Cc1ccc(-c2cnc(C(Cc3ccccc3)NC(=O)c3ccc(F)c(C#N)c3)[nH]2)cc1.
What is the InChIKey of 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide?
The InChIKey is LSXHKYBWDPTRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18FN5O/c27-22-11-10-20(13-21(22)15-29)26(33)32-23(12-17-4-2-1-3-5-17)25-30-16-24(31-25)19-8-6-18(14-28)7-9-19/h1-11,13,16,23H,12H2,(H,30,31)(H,32,33).
What are the key properties of 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide?
3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide has a molecular weight of 435.46 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[1-[5-(4-cyanophenyl)-1H-imidazol-2-yl]-2-phenylethyl]-4-fluorobenzamide is sourced from PubChem (CID 77161377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).