N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide

C23H19BrClF3N4O2 — CID 91005871

IUPACN-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccc(Br)cc1)nc(N=C1CCCC(Cl)=C1C(F)(F)F)n2C
InChIInChI=1S/C23H19BrClF3N4O2/c1-32-18-11-19(34-2)14(21(33)29-13-8-6-12(24)7-9-13)10-17(18)31-22(32)30-16-5-3-4-15(25)20(16)23(26,27)28/h6-11H,3-5H2,1-2H3,(H,29,33)
InChIKeyROKUATZWEFTXCJ-UHFFFAOYSA-N
MW555.78 g/mol
LogP6.91
Rot. Bonds4

About N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide

N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide (PubChem CID 91005871) has the molecular formula C23H19BrClF3N4O2 and a molecular weight of 555.78 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide
PubChem CID91005871
Molecular FormulaC23H19BrClF3N4O2
Molecular Weight555.78 g/mol
Exact Mass554.03
IUPAC NameN-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide
SMILESCOc1cc2c(cc1C(=O)Nc1ccc(Br)cc1)nc(N=C1CCCC(Cl)=C1C(F)(F)F)n2C
InChIInChI=1S/C23H19BrClF3N4O2/c1-32-18-11-19(34-2)14(21(33)29-13-8-6-12(24)7-9-13)10-17(18)31-22(32)30-16-5-3-4-15(25)20(16)23(26,27)28/h6-11H,3-5H2,1-2H3,(H,29,33)
InChIKeyROKUATZWEFTXCJ-UHFFFAOYSA-N
XLogP6.91
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-[[2-chloro-4-(dimethylcarbamoyl)cyclohex-2-en-1-ylidene]amino]-1-methylbenzimidazole-5-carboxamide
CID 91557462
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-difluoropropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908544
N-(4-bromophenyl)-2-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]phenyl]methyl]-6-ethoxy-1-methylbenzimidazole-5-carboxamide
CID 161002577
N-(4-bromophenyl)-2-[[5-[(tert-butylsulfinylamino)methyl]-2-chlorophenyl]methyl]-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 158546499
2-[5-(acetamidomethyl)-2-chloroanilino]-N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-1-methylbenzimidazole-5-carboxamide
CID 46908737
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 123488994
N-(3-chloro-4-methoxyphenyl)-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008367
5-bromo-N-(3,5-dichloro-4-hydroxyphenyl)-2-methoxybenzamide
CID 9320508
N-(6-amino-3-pyridinyl)-5-bromo-2-methoxybenzamide
CID 115274447
5-bromo-N-[4-[4-[(5-bromo-2-methoxybenzoyl)amino]phenoxy]phenyl]-2-methoxybenzamide
CID 17296371
N-(4-bromophenyl)-5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1046587
N-(4-bromophenyl)-6-(2,2-difluoroethoxy)-2-[3-[(2,2-dimethylpropanoylamino)methyl]-2,6-difluoroanilino]-1-methylbenzimidazole-5-carboxamide
CID 56839973

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide?
The IUPAC name of N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide (CID 91005871) is N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide is COc1cc2c(cc1C(=O)Nc1ccc(Br)cc1)nc(N=C1CCCC(Cl)=C1C(F)(F)F)n2C.
What is the InChIKey of N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide?
The InChIKey is ROKUATZWEFTXCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrClF3N4O2/c1-32-18-11-19(34-2)14(21(33)29-13-8-6-12(24)7-9-13)10-17(18)31-22(32)30-16-5-3-4-15(25)20(16)23(26,27)28/h6-11H,3-5H2,1-2H3,(H,29,33).
What are the key properties of N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide?
N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide has a molecular weight of 555.78 g/mol, XLogP of 6.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[[3-chloro-2-(trifluoromethyl)cyclohex-2-en-1-ylidene]amino]-6-methoxy-1-methylbenzimidazole-5-carboxamide is sourced from PubChem (CID 91005871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).