3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C33H29F3N4O — CID 58002848

IUPAC3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2nc4ccccc4n2C)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H29F3N4O/c1-20-6-5-7-27(31(20)21-10-13-24(14-11-21)33(34,35)36)32(41)38-25-15-12-22-16-26(18-23(22)17-25)37-19-30-39-28-8-3-4-9-29(28)40(30)2/h3-15,17,26,37H,16,18-19H2,1-2H3,(H,38,41)
InChIKeyPOKXOSPIBORMEL-UHFFFAOYSA-N
MW554.62 g/mol
LogP7.08
Rot. Bonds6

About 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58002848) has the molecular formula C33H29F3N4O and a molecular weight of 554.62 g/mol. Its IUPAC name is 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID58002848
Molecular FormulaC33H29F3N4O
Molecular Weight554.62 g/mol
Exact Mass554.23
IUPAC Name3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2nc4ccccc4n2C)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C33H29F3N4O/c1-20-6-5-7-27(31(20)21-10-13-24(14-11-21)33(34,35)36)32(41)38-25-15-12-22-16-26(18-23(22)17-25)37-19-30-39-28-8-3-4-9-29(28)40(30)2/h3-15,17,26,37H,16,18-19H2,1-2H3,(H,38,41)
InChIKeyPOKXOSPIBORMEL-UHFFFAOYSA-N
XLogP7.08
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.62
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 58002848) is 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2nc4ccccc4n2C)C3)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is POKXOSPIBORMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O/c1-20-6-5-7-27(31(20)21-10-13-24(14-11-21)33(34,35)36)32(41)38-25-15-12-22-16-26(18-23(22)17-25)37-19-30-39-28-8-3-4-9-29(28)40(30)2/h3-15,17,26,37H,16,18-19H2,1-2H3,(H,38,41).
What are the key properties of 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 554.62 g/mol, XLogP of 7.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(1-methylbenzimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58002848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).