N-(3-amino-3-oxopropyl)-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

C41H36F3N9O4 — CID 6483306

IUPACN-(3-amino-3-oxopropyl)-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
SMILESNC(=O)CCNC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C41H36F3N9O4/c42-41(43,44)37(55)32-19-26(21-33-31(32)14-16-46-33)30-12-8-25(40(56)47-17-15-36(45)54)18-27(30)22-57-29-10-6-23(7-11-29)39-48-34-20-24(38-49-51-52-50-38)9-13-35(34)53(39)28-4-2-1-3-5-28/h6-14,16,18-21,28,46H,1-5,15,17,22H2,(H2,45,54)(H,47,56)(H,49,50,51,52)
InChIKeyFCAZIMJFILGHPM-UHFFFAOYSA-N
MW775.79 g/mol
LogP7.47
Rot. Bonds12

About N-(3-amino-3-oxopropyl)-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

N-(3-amino-3-oxopropyl)-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 6483306) has the molecular formula C41H36F3N9O4 and a molecular weight of 775.79 g/mol. Its IUPAC name is N-(3-amino-3-oxopropyl)-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 NameN-(3-amino-3-oxopropyl)-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 CID6483306
Molecular FormulaC41H36F3N9O4
Molecular Weight775.79 g/mol
Exact Mass775.28
IUPAC NameN-(3-amino-3-oxopropyl)-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
SMILESNC(=O)CCNC(=O)c1ccc(-c2cc(C(=O)C(F)(F)F)c3cc[nH]c3c2)c(COc2ccc(-c3nc4cc(-c5nn[nH]n5)ccc4n3C3CCCCC3)cc2)c1
InChIInChI=1S/C41H36F3N9O4/c42-41(43,44)37(55)32-19-26(21-33-31(32)14-16-46-33)30-12-8-25(40(56)47-17-15-36(45)54)18-27(30)22-57-29-10-6-23(7-11-29)39-48-34-20-24(38-49-51-52-50-38)9-13-35(34)53(39)28-4-2-1-3-5-28/h6-14,16,18-21,28,46H,1-5,15,17,22H2,(H2,45,54)(H,47,56)(H,49,50,51,52)
InChIKeyFCAZIMJFILGHPM-UHFFFAOYSA-N
XLogP7.47
TPSA186.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.79
LogP ≤ 57.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-(3-amino-3-oxopropyl)-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
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
13-(3-Imidazol-1-ylpropyl)-3-[5-phenoxy-6-(phenoxymethyl)-3,4-bis(phenylmethoxy)oxan-2-yl]-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaene-12,14-dione
CID 44399907
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
[4-(3-chloro-4-fluoro-phenyl)-3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]phenyl]-pyrrolidin-1-yl-methanone
CID 6483250
tert-butyl 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)propanoate
CID 6483258
3-[[4-[1-cyclohexyl-5-(1H-tetrazol-5-yl)benzimidazol-2-yl]phenoxy]methyl]-N,N-dimethyl-4-[4-(2,2,2-trifluoroacetyl)-1H-indol-6-yl]benzamide
CID 6483303

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-3-oxopropyl)-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 N-(3-amino-3-oxopropyl)-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 6483306) is N-(3-amino-3-oxopropyl)-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 N-(3-amino-3-oxopropyl)-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 N-(3-amino-3-oxopropyl)-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)CCNC(=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 N-(3-amino-3-oxopropyl)-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 FCAZIMJFILGHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36F3N9O4/c42-41(43,44)37(55)32-19-26(21-33-31(32)14-16-46-33)30-12-8-25(40(56)47-17-15-36(45)54)18-27(30)22-57-29-10-6-23(7-11-29)39-48-34-20-24(38-49-51-52-50-38)9-13-35(34)53(39)28-4-2-1-3-5-28/h6-14,16,18-21,28,46H,1-5,15,17,22H2,(H2,45,54)(H,47,56)(H,49,50,51,52).
What are the key properties of N-(3-amino-3-oxopropyl)-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?
N-(3-amino-3-oxopropyl)-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 775.79 g/mol, XLogP of 7.47, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-oxopropyl)-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 6483306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).