4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

C31H31F3N8O — CID 11204091

IUPAC4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC1CC(c2ccc(/N=c3\n(C)c4ccc(C(F)(F)F)cc4n3Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)cc2)CC1C
InChIInChI=1S/C31H31F3N8O/c1-18-14-23(15-19(18)2)21-8-11-25(12-9-21)35-30-41(3)26-13-10-24(31(32,33)34)16-27(26)42(30)17-20-4-6-22(7-5-20)28(43)36-29-37-39-40-38-29/h4-13,16,18-19,23H,14-15,17H2,1-3H3,(H2,36,37,38,39,40,43)/b35-30+
InChIKeyPADOIGUTPRWWDQ-WUZYOQQESA-N
MW588.64 g/mol
LogP6.19
Rot. Bonds6

About 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11204091) has the molecular formula C31H31F3N8O and a molecular weight of 588.64 g/mol. Its IUPAC name is 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11204091
Molecular FormulaC31H31F3N8O
Molecular Weight588.64 g/mol
Exact Mass588.26
IUPAC Name4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCC1CC(c2ccc(/N=c3\n(C)c4ccc(C(F)(F)F)cc4n3Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)cc2)CC1C
InChIInChI=1S/C31H31F3N8O/c1-18-14-23(15-19(18)2)21-8-11-25(12-9-21)35-30-41(3)26-13-10-24(31(32,33)34)16-27(26)42(30)17-20-4-6-22(7-5-20)28(43)36-29-37-39-40-38-29/h4-13,16,18-19,23H,14-15,17H2,1-3H3,(H2,36,37,38,39,40,43)/b35-30+
InChIKeyPADOIGUTPRWWDQ-WUZYOQQESA-N
XLogP6.19
TPSA105.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11204091) is 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is CC1CC(c2ccc(/N=c3\n(C)c4ccc(C(F)(F)F)cc4n3Cc3ccc(C(=O)Nc4nn[nH]n4)cc3)cc2)CC1C.
What is the InChIKey of 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is PADOIGUTPRWWDQ-WUZYOQQESA-N. The full InChI is InChI=1S/C31H31F3N8O/c1-18-14-23(15-19(18)2)21-8-11-25(12-9-21)35-30-41(3)26-13-10-24(31(32,33)34)16-27(26)42(30)17-20-4-6-22(7-5-20)28(43)36-29-37-39-40-38-29/h4-13,16,18-19,23H,14-15,17H2,1-3H3,(H2,36,37,38,39,40,43)/b35-30+.
What are the key properties of 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 588.64 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(3,4-dimethylcyclopentyl)phenyl]imino-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11204091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).