2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C29H31ClFN3O3 — CID 70114780

IUPAC2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc3c(Cc4ccccc4F)cccc3[nH]2)c(Cl)c1OC
InChIInChI=1S/C29H31ClFN3O3/c1-18(2)14-15-34(29(35)21-12-13-24(36-3)28(37-4)26(21)30)17-25-32-23-11-7-9-20(27(23)33-25)16-19-8-5-6-10-22(19)31/h5-13,18H,14-17H2,1-4H3,(H,32,33)
InChIKeyRHGBTCRCMHSGRB-UHFFFAOYSA-N
MW524.04 g/mol
LogP6.65
Rot. Bonds10

About 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 70114780) has the molecular formula C29H31ClFN3O3 and a molecular weight of 524.04 g/mol. Its IUPAC name is 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID70114780
Molecular FormulaC29H31ClFN3O3
Molecular Weight524.04 g/mol
Exact Mass523.20
IUPAC Name2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc3c(Cc4ccccc4F)cccc3[nH]2)c(Cl)c1OC
InChIInChI=1S/C29H31ClFN3O3/c1-18(2)14-15-34(29(35)21-12-13-24(36-3)28(37-4)26(21)30)17-25-32-23-11-7-9-20(27(23)33-25)16-19-8-5-6-10-22(19)31/h5-13,18H,14-17H2,1-4H3,(H,32,33)
InChIKeyRHGBTCRCMHSGRB-UHFFFAOYSA-N
XLogP6.65
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.04
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
N-[(1-benzyl-4,5-dichloroimidazol-2-yl)methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10301806
2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70249366
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
2-chloro-3,4-dimethoxy-N-(3-methylbutyl)-N-[(3-methylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 18684971
2-chloro-N-[(E)-4-(2-chlorophenyl)-3-(2-methylidene-1-pyridinyl)-2-propan-2-ylbut-2-enyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 142176517
2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70135413
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
4-[(2-fluorophenyl)methyl]-2-(3,4,5-trimethoxyphenyl)-1H-benzimidazole
CID 67700995
N-[(E)-3-[(2E)-2-butylidene-1-pyridinyl]-2-methylbut-2-enyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 142077162
N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 22394004

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 70114780) is 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)Cc2nc3c(Cc4ccccc4F)cccc3[nH]2)c(Cl)c1OC.
What is the InChIKey of 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is RHGBTCRCMHSGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClFN3O3/c1-18(2)14-15-34(29(35)21-12-13-24(36-3)28(37-4)26(21)30)17-25-32-23-11-7-9-20(27(23)33-25)16-19-8-5-6-10-22(19)31/h5-13,18H,14-17H2,1-4H3,(H,32,33).
What are the key properties of 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 524.04 g/mol, XLogP of 6.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 70114780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).