1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide

C32H28F6N12O4 — CID 165146901

IUPAC1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cn(C)nc3C(F)(F)F)nc3cc(C(N)=O)ccc32)c(C(F)(F)F)n1
InChIInChI=1S/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)
InChIKeyXVAUYNFRMIIVGI-UHFFFAOYSA-N
MW758.64 g/mol
LogP4.07
Rot. Bonds11

About 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide

1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide (PubChem CID 165146901) has the molecular formula C32H28F6N12O4 and a molecular weight of 758.64 g/mol. Its IUPAC name is 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
PubChem CID165146901
Molecular FormulaC32H28F6N12O4
Molecular Weight758.64 g/mol
Exact Mass758.23
IUPAC Name1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide
SMILESCn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cn(C)nc3C(F)(F)F)nc3cc(C(N)=O)ccc32)c(C(F)(F)F)n1
InChIInChI=1S/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54)
InChIKeyXVAUYNFRMIIVGI-UHFFFAOYSA-N
XLogP4.07
TPSA215.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.64
LogP ≤ 54.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
The IUPAC name of 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide (CID 165146901) is 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide is Cn1cc(C(=O)Nc2nc3cc(C(N)=O)ccc3n2CCCCn2c(NC(=O)c3cn(C)nc3C(F)(F)F)nc3cc(C(N)=O)ccc32)c(C(F)(F)F)n1.
What is the InChIKey of 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
The InChIKey is XVAUYNFRMIIVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F6N12O4/c1-47-13-17(23(45-47)31(33,34)35)27(53)43-29-41-19-11-15(25(39)51)5-7-21(19)49(29)9-3-4-10-50-22-8-6-16(26(40)52)12-20(22)42-30(50)44-28(54)18-14-48(2)46-24(18)32(36,37)38/h5-8,11-14H,3-4,9-10H2,1-2H3,(H2,39,51)(H2,40,52)(H,41,43,53)(H,42,44,54).
What are the key properties of 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide?
1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide has a molecular weight of 758.64 g/mol, XLogP of 4.07, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-carbamoyl-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazol-1-yl]butyl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-4-carbonyl]amino]benzimidazole-5-carboxamide is sourced from PubChem (CID 165146901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).