1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea

C27H18FN5O — CID 44525377

IUPAC1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)c1
InChIInChI=1S/C27H18FN5O/c28-21-10-11-24-25(15-21)33-26(32-24)20-7-2-5-18(13-20)19-6-3-9-23(14-19)31-27(34)30-22-8-1-4-17(12-22)16-29/h1-15H,(H,32,33)(H2,30,31,34)
InChIKeyULXZCQCIODUNQT-UHFFFAOYSA-N
MW447.47 g/mol
LogP6.55
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea

1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea (PubChem CID 44525377) has the molecular formula C27H18FN5O and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea
PubChem CID44525377
Molecular FormulaC27H18FN5O
Molecular Weight447.47 g/mol
Exact Mass447.15
IUPAC Name1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)c1
InChIInChI=1S/C27H18FN5O/c28-21-10-11-24-25(15-21)33-26(32-24)20-7-2-5-18(13-20)19-6-3-9-23(14-19)31-27(34)30-22-8-1-4-17(12-22)16-29/h1-15H,(H,32,33)(H2,30,31,34)
InChIKeyULXZCQCIODUNQT-UHFFFAOYSA-N
XLogP6.55
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.47
LogP ≤ 56.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea with MolForge

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Related Compounds

2-acetamido-N-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-1,3-thiazole-5-carboxamide
CID 44530705
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
2-(2-cyanophenoxy)-N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]acetamide
CID 55901129
3-(6-amino-1H-benzimidazol-2-yl)benzonitrile
CID 24707129
N-[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
CID 44530939
N-[[3-(6-cyano-1H-benzimidazol-2-yl)phenyl]carbamothioyl]-1,3-benzodioxole-5-carboxamide
CID 118709951
1-[3-(2-amino-1H-imidazol-5-yl)phenyl]-3-(3-cyanophenyl)urea
CID 135329895
N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-2-methylbutanamide
CID 60534062
N-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-2-(1H-imidazol-5-yl)acetamide
CID 44530732
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
3-(3H-imidazo[4,5-c]pyridin-2-yl)benzonitrile
CID 19864793
2-(difluoromethyl)-N-[2-(3-fluorophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazole-5-carboxamide
CID 56561489

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea (CID 44525377) is 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea is N#Cc1cccc(NC(=O)Nc2cccc(-c3cccc(-c4nc5ccc(F)cc5[nH]4)c3)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
The InChIKey is ULXZCQCIODUNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN5O/c28-21-10-11-24-25(15-21)33-26(32-24)20-7-2-5-18(13-20)19-6-3-9-23(14-19)31-27(34)30-22-8-1-4-17(12-22)16-29/h1-15H,(H,32,33)(H2,30,31,34).
What are the key properties of 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea?
1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea has a molecular weight of 447.47 g/mol, XLogP of 6.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]urea is sourced from PubChem (CID 44525377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).