4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide

C29H30F3N5O4 — CID 162135849

IUPAC4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide
SMILESCC(=O)CCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)c(C(C)C)c2)n3C)ccn1
InChIInChI=1S/C29H30F3N5O4/c1-17(2)22-14-19(7-10-26(22)41-29(30,31)32)35-28-36-23-15-20(8-9-25(23)37(28)4)40-21-11-13-33-24(16-21)27(39)34-12-5-6-18(3)38/h7-11,13-17H,5-6,12H2,1-4H3,(H,34,39)(H,35,36)
InChIKeyZJGRBAPPALVDLR-UHFFFAOYSA-N
MW569.58 g/mol
LogP6.63
Rot. Bonds11

About 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide

4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide (PubChem CID 162135849) has the molecular formula C29H30F3N5O4 and a molecular weight of 569.58 g/mol. Its IUPAC name is 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide
PubChem CID162135849
Molecular FormulaC29H30F3N5O4
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC Name4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide
SMILESCC(=O)CCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)c(C(C)C)c2)n3C)ccn1
InChIInChI=1S/C29H30F3N5O4/c1-17(2)22-14-19(7-10-26(22)41-29(30,31)32)35-28-36-23-15-20(8-9-25(23)37(28)4)40-21-11-13-33-24(16-21)27(39)34-12-5-6-18(3)38/h7-11,13-17H,5-6,12H2,1-4H3,(H,34,39)(H,35,36)
InChIKeyZJGRBAPPALVDLR-UHFFFAOYSA-N
XLogP6.63
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2-hydroxyethyl)pyridine-2-carboxamide;molecular hydrogen
CID 158503774
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 22040431
4-[1-methyl-2-(4-methyl-3-propan-2-ylanilino)benzimidazol-5-yl]oxy-N-[2-(4-methylpiperazin-1-yl)ethyl]pyridine-2-carboxamide;molecular hydrogen
CID 159595230
4-[2-(4-ethyl-3-propan-2-ylanilino)-1-methylbenzimidazol-5-yl]oxy-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pyridine-2-carboxamide
CID 149218435
N-[3-(1-methylpiperidin-4-yl)propyl]-4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 59434844
4-[1-methyl-2-(3-methyl-4-propan-2-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide;molecular hydrogen
CID 161025794
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
4-[2-[4-chloro-3-(2-oxopropyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 158016312
N-[(2R)-2-aminopropyl]-4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxamide
CID 21037084
4-[2-(3-cyclopentyl-4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-propan-2-ylsulfonylpropyl)pyridine-2-carboxamide
CID 160504403
4-[2-(4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-N-(2,3-dihydroxypropyl)pyridine-2-carboxamide
CID 22041213
4-[2-(2-methoxyanilino)-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 22040948

Frequently Asked Questions

What is the IUPAC name of 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide?
The IUPAC name of 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide (CID 162135849) is 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide.
What is the SMILES notation for 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide?
The canonical SMILES for 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide is CC(=O)CCCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(OC(F)(F)F)c(C(C)C)c2)n3C)ccn1.
What is the InChIKey of 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide?
The InChIKey is ZJGRBAPPALVDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O4/c1-17(2)22-14-19(7-10-26(22)41-29(30,31)32)35-28-36-23-15-20(8-9-25(23)37(28)4)40-21-11-13-33-24(16-21)27(39)34-12-5-6-18(3)38/h7-11,13-17H,5-6,12H2,1-4H3,(H,34,39)(H,35,36).
What are the key properties of 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide?
4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide has a molecular weight of 569.58 g/mol, XLogP of 6.63, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methyl-2-[3-propan-2-yl-4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-N-(4-oxopentyl)pyridine-2-carboxamide is sourced from PubChem (CID 162135849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).