3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide

C38H31F3N8O3 — CID 6483305

IUPAC3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C38H31F3N8O3/c39-38(40,41)34(50)30-17-24(19-31-29(30)14-15-43-31)28-12-8-22(35(42)51)16-25(28)20-52-27-10-6-21(7-11-27)37-44-32-18-23(36-45-47-48-46-36)9-13-33(32)49(37)26-4-2-1-3-5-26/h6-19,26,43H,1-5,20H2,(H2,42,51)(H,45,46,47,48)
InChIKeyISUSBYKRMNZVDU-UHFFFAOYSA-N
MW704.71 g/mol
LogP7.96
Rot. Bonds9

About 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide

3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide (PubChem CID 6483305) has the molecular formula C38H31F3N8O3 and a molecular weight of 704.71 g/mol. Its IUPAC name is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide.

Molecular Properties

Compound Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
PubChem CID6483305
Molecular FormulaC38H31F3N8O3
Molecular Weight704.71 g/mol
Exact Mass704.25
IUPAC Name3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
SMILESNC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C38H31F3N8O3/c39-38(40,41)34(50)30-17-24(19-31-29(30)14-15-43-31)28-12-8-22(35(42)51)16-25(28)20-52-27-10-6-21(7-11-27)37-44-32-18-23(36-45-47-48-46-36)9-13-33(32)49(37)26-4-2-1-3-5-26/h6-19,26,43H,1-5,20H2,(H2,42,51)(H,45,46,47,48)
InChIKeyISUSBYKRMNZVDU-UHFFFAOYSA-N
XLogP7.96
TPSA157.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.71
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide with MolForge

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Related Compounds

N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910494
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 46910495
N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 70688502
US20240025884, Example 395
CID 170673134
2-[4-[3-(tetrazol-1-yl)propoxy]phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 16659184
N-[2-(4-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127026027
N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
CID 127036868
2-[4-(3-imidazol-1-ylpropoxy)phenyl]-3H-naphtho[3,2-e]benzimidazole-6,11-dione
CID 16659228
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-(4-fluorophenyl)benzoic acid
CID 6483198
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(trifluoromethyl)phenyl]benzoic acid
CID 6483205
2-[[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzoyl]amino]-3-(1H-indol-2-yl)propanoic acid
CID 6483231
N-(3-amino-3-oxo-propyl)-4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]benzamide
CID 6483232

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?
The IUPAC name of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide (CID 6483305) is 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide.
What is the SMILES notation for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?
The canonical SMILES for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide is NC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1.
What is the InChIKey of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?
The InChIKey is ISUSBYKRMNZVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31F3N8O3/c39-38(40,41)34(50)30-17-24(19-31-29(30)14-15-43-31)28-12-8-22(35(42)51)16-25(28)20-52-27-10-6-21(7-11-27)37-44-32-18-23(36-45-47-48-46-36)9-13-33(32)49(37)26-4-2-1-3-5-26/h6-19,26,43H,1-5,20H2,(H2,42,51)(H,45,46,47,48).
What are the key properties of 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide?
3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide has a molecular weight of 704.71 g/mol, XLogP of 7.96, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-cyclohexyl-5-(2H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide is sourced from PubChem (CID 6483305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).