N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide

C29H32ClF3N4O — CID 58317297

About N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide

N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide (PubChem CID 58317297) has the molecular formula C29H32ClF3N4O and a molecular weight of 545.05 g/mol. Its IUPAC name is N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
• PubChem CID: 58317297
• Molecular Formula: C29H32ClF3N4O
• Molecular Weight: 545.05 g/mol
• Exact Mass: 544.22
• IUPAC Name: N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide
• SMILES: O=C(NC1CCC(CNC2=NCC3=C2CN(Cc2ccccc2)CC3)CC1)c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C29H32ClF3N4O/c30-26-11-8-22(29(31,32)33)14-24(26)28(38)36-23-9-6-19(7-10-23)15-34-27-25-18-37(13-12-21(25)16-35-27)17-20-4-2-1-3-5-20/h1-5,8,11,14,19,23H,6-7,9-10,12-13,15-18H2,(H,34,35)(H,36,38)
• InChIKey: PJZWQLUJULHTQC-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.05
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide (CID 58317297) is N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide is O=C(NC1CCC(CNC2=NCC3=C2CN(Cc2ccccc2)CC3)CC1)c1cc(C(F)(F)F)ccc1Cl.

What is the InChIKey of N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?

The InChIKey is PJZWQLUJULHTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N4O/c30-26-11-8-22(29(31,32)33)14-24(26)28(38)36-23-9-6-19(7-10-23)15-34-27-25-18-37(13-12-21(25)16-35-27)17-20-4-2-1-3-5-20/h1-5,8,11,14,19,23H,6-7,9-10,12-13,15-18H2,(H,34,35)(H,36,38).

What are the key properties of N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide?

N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide has a molecular weight of 545.05 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(5-benzyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridin-3-yl)amino]methyl]cyclohexyl]-2-chloro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 58317297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).