4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

C48H45BrF6N8O3 — CID 159191542

IUPAC4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)NC1CC1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25F3N4O2.C21H20BrF3N4O/c1-17-13-19(9-10-22(17)26(35)33-18-7-8-18)34-16-32-25-23(31-12-11-27(28,29)30)14-21(15-24(25)34)36-20-5-3-2-4-6-20;1-12-8-15(4-5-16(12)20(30)28-14-2-3-14)29-11-27-19-17(9-13(22)10-18(19)29)26-7-6-21(23,24)25/h2-6,9-10,13-16,18,31H,7-8,11-12H2,1H3,(H,33,35);4-5,8-11,14,26H,2-3,6-7H2,1H3,(H,28,30)
InChIKeyKODNPRWEZXJAHM-UHFFFAOYSA-N
MW975.83 g/mol
LogP11.74
Rot. Bonds14

About 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide

4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (PubChem CID 159191542) has the molecular formula C48H45BrF6N8O3 and a molecular weight of 975.83 g/mol. Its IUPAC name is 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.

Molecular Properties

Compound Name4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
PubChem CID159191542
Molecular FormulaC48H45BrF6N8O3
Molecular Weight975.83 g/mol
Exact Mass974.27
IUPAC Name4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)NC1CC1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C27H25F3N4O2.C21H20BrF3N4O/c1-17-13-19(9-10-22(17)26(35)33-18-7-8-18)34-16-32-25-23(31-12-11-27(28,29)30)14-21(15-24(25)34)36-20-5-3-2-4-6-20;1-12-8-15(4-5-16(12)20(30)28-14-2-3-14)29-11-27-19-17(9-13(22)10-18(19)29)26-7-6-21(23,24)25/h2-6,9-10,13-16,18,31H,7-8,11-12H2,1H3,(H,33,35);4-5,8-11,14,26H,2-3,6-7H2,1H3,(H,28,30)
InChIKeyKODNPRWEZXJAHM-UHFFFAOYSA-N
XLogP11.74
TPSA127.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.83
LogP ≤ 511.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The IUPAC name of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide (CID 159191542) is 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide.
What is the SMILES notation for 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The canonical SMILES for 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Br)cc32)ccc1C(=O)NC1CC1.Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(Oc4ccccc4)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
The InChIKey is KODNPRWEZXJAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2.C21H20BrF3N4O/c1-17-13-19(9-10-22(17)26(35)33-18-7-8-18)34-16-32-25-23(31-12-11-27(28,29)30)14-21(15-24(25)34)36-20-5-3-2-4-6-20;1-12-8-15(4-5-16(12)20(30)28-14-2-3-14)29-11-27-19-17(9-13(22)10-18(19)29)26-7-6-21(23,24)25/h2-6,9-10,13-16,18,31H,7-8,11-12H2,1H3,(H,33,35);4-5,8-11,14,26H,2-3,6-7H2,1H3,(H,28,30).
What are the key properties of 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide?
4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide has a molecular weight of 975.83 g/mol, XLogP of 11.74, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-bromo-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-2-methyl-4-[6-phenoxy-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzamide is sourced from PubChem (CID 159191542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).