N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide

C28H22BrFN4O2 — CID 142438535

IUPACN-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C28H22BrFN4O2/c1-36-26-13-9-19(14-21(26)29)28(35)32-20-10-6-17(7-11-20)16-31-23-12-8-18(15-22(23)30)27-33-24-4-2-3-5-25(24)34-27/h2-15,31H,16H2,1H3,(H,32,35)(H,33,34)
InChIKeyWMVLPLMOADXKBC-UHFFFAOYSA-N
MW545.41 g/mol
LogP7.00
Rot. Bonds7

About N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide

N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide (PubChem CID 142438535) has the molecular formula C28H22BrFN4O2 and a molecular weight of 545.41 g/mol. Its IUPAC name is N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
PubChem CID142438535
Molecular FormulaC28H22BrFN4O2
Molecular Weight545.41 g/mol
Exact Mass544.09
IUPAC NameN-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3F)cc2)cc1Br
InChIInChI=1S/C28H22BrFN4O2/c1-36-26-13-9-19(14-21(26)29)28(35)32-20-10-6-17(7-11-20)16-31-23-12-8-18(15-22(23)30)27-33-24-4-2-3-5-25(24)34-27/h2-15,31H,16H2,1H3,(H,32,35)(H,33,34)
InChIKeyWMVLPLMOADXKBC-UHFFFAOYSA-N
XLogP7.00
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.41
LogP ≤ 57.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-3H-benzimidazol-5-yl]acetyl]amino]methylboronic acid
CID 139667025
3-bromo-N-[4-[[2-fluoro-4-[6-[2-oxo-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylamino]ethyl]-1H-benzimidazol-2-yl]anilino]methyl]phenyl]-4-methoxybenzamide
CID 139667024
3-bromo-4-methoxy-N-[4-(6-methyl-1H-benzimidazol-2-yl)phenyl]benzamide
CID 17360789
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-(3-chloropropoxy)benzamide;ethane
CID 143026956
2-[[2-[2-[4-[[4-[(3-bromo-4-methoxybenzoyl)amino]phenyl]methylamino]-3-fluorophenyl]-1,3-benzoxazol-5-yl]acetyl]amino]-3-phenylpropanoic acid
CID 135341072
4-(1H-benzimidazol-2-yl)-N-(3-chloro-4-methoxyphenyl)benzamide
CID 100578045
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-4-tert-butylbenzamide
CID 17093013
N-[4-(1H-benzimidazol-2-yl)phenyl]-4-bromobenzamide
CID 3011124
N-[3-(1H-benzimidazol-2-yl)phenyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide
CID 4227842
4-(1H-benzimidazol-2-yl)-N-(5-chloro-2-methoxyphenyl)benzamide
CID 100578035
N-[5-(1H-benzimidazol-2-yl)-2-methoxyphenyl]-5-(4-bromophenyl)furan-2-carboxamide
CID 17093131
N-[4-(1H-benzimidazol-2-yl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 2091179

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The IUPAC name of N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide (CID 142438535) is N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide.
What is the SMILES notation for N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The canonical SMILES for N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3F)cc2)cc1Br.
What is the InChIKey of N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
The InChIKey is WMVLPLMOADXKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BrFN4O2/c1-36-26-13-9-19(14-21(26)29)28(35)32-20-10-6-17(7-11-20)16-31-23-12-8-18(15-22(23)30)27-33-24-4-2-3-5-25(24)34-27/h2-15,31H,16H2,1H3,(H,32,35)(H,33,34).
What are the key properties of N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide?
N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide has a molecular weight of 545.41 g/mol, XLogP of 7.00, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(1H-benzimidazol-2-yl)-2-fluoroanilino]methyl]phenyl]-3-bromo-4-methoxybenzamide is sourced from PubChem (CID 142438535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).