N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

C28H27F3N4O2 — CID 66562382

IUPACN-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H27F3N4O2/c1-17-12-21(8-9-22(17)27(37)34-20-6-7-20)35-16-33-26-24(32-11-10-28(29,30)31)13-19(14-25(26)35)23-5-3-2-4-18(23)15-36/h2-5,8-9,12-14,16,20,32,36H,6-7,10-11,15H2,1H3,(H,34,37)
InChIKeyUVFUEKRGFLZMGO-UHFFFAOYSA-N
MW508.54 g/mol
LogP5.75
Rot. Bonds8

About N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 66562382) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID66562382
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC NameN-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H27F3N4O2/c1-17-12-21(8-9-22(17)27(37)34-20-6-7-20)35-16-33-26-24(32-11-10-28(29,30)31)13-19(14-25(26)35)23-5-3-2-4-18(23)15-36/h2-5,8-9,12-14,16,20,32,36H,6-7,10-11,15H2,1H3,(H,34,37)
InChIKeyUVFUEKRGFLZMGO-UHFFFAOYSA-N
XLogP5.75
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 55.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 66562382) is N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCCC(F)(F)F)cc(-c4ccccc4CO)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is UVFUEKRGFLZMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-17-12-21(8-9-22(17)27(37)34-20-6-7-20)35-16-33-26-24(32-11-10-28(29,30)31)13-19(14-25(26)35)23-5-3-2-4-18(23)15-36/h2-5,8-9,12-14,16,20,32,36H,6-7,10-11,15H2,1H3,(H,34,37).
What are the key properties of N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 508.54 g/mol, XLogP of 5.75, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-[2-(hydroxymethyl)phenyl]-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 66562382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).