2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C28H33ClF3N3O3 — CID 10231048

IUPAC2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C(F)(F)F)c(Cl)c1OC
InChIInChI=1S/C28H33ClF3N3O3/c1-17(2)13-14-34(27(36)21-11-12-23(37-5)26(38-6)25(21)29)16-24-33-18(3)19(4)35(24)15-20-9-7-8-10-22(20)28(30,31)32/h7-12,17H,13-16H2,1-6H3
InChIKeyBXEQMNNSOSQTPC-UHFFFAOYSA-N
MW552.04 g/mol
LogP6.93
Rot. Bonds10

About 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide

2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 10231048) has the molecular formula C28H33ClF3N3O3 and a molecular weight of 552.04 g/mol. Its IUPAC name is 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID10231048
Molecular FormulaC28H33ClF3N3O3
Molecular Weight552.04 g/mol
Exact Mass551.22
IUPAC Name2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C(F)(F)F)c(Cl)c1OC
InChIInChI=1S/C28H33ClF3N3O3/c1-17(2)13-14-34(27(36)21-11-12-23(37-5)26(38-6)25(21)29)16-24-33-18(3)19(4)35(24)15-20-9-7-8-10-22(20)28(30,31)32/h7-12,17H,13-16H2,1-6H3
InChIKeyBXEQMNNSOSQTPC-UHFFFAOYSA-N
XLogP6.93
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.04
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 10231048) is 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C(F)(F)F)c(Cl)c1OC.
What is the InChIKey of 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is BXEQMNNSOSQTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClF3N3O3/c1-17(2)13-14-34(27(36)21-11-12-23(37-5)26(38-6)25(21)29)16-24-33-18(3)19(4)35(24)15-20-9-7-8-10-22(20)28(30,31)32/h7-12,17H,13-16H2,1-6H3.
What are the key properties of 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 552.04 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[4,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 10231048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).