3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide

C28H36F3N3O2 — CID 174457616

About 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide

3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide (PubChem CID 174457616) has the molecular formula C28H36F3N3O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide.

Molecular Properties

• Compound Name: 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide
• PubChem CID: 174457616
• Molecular Formula: C28H36F3N3O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.28
• IUPAC Name: 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide
• SMILES: CCCCC(O)C(CC(C)C)C(=O)NC1CN(C)c2ccccc2C(c2ccc(C(F)(F)F)cc2)=N1
• InChI: InChI=1S/C28H36F3N3O2/c1-5-6-11-24(35)22(16-18(2)3)27(36)33-25-17-34(4)23-10-8-7-9-21(23)26(32-25)19-12-14-20(15-13-19)28(29,30)31/h7-10,12-15,18,22,24-25,35H,5-6,11,16-17H2,1-4H3,(H,33,36)
• InChIKey: ZREAIHMOVQOQMY-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 64.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide?

The IUPAC name of 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide (CID 174457616) is 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide.

What is the SMILES notation for 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide?

The canonical SMILES for 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide is CCCCC(O)C(CC(C)C)C(=O)NC1CN(C)c2ccccc2C(c2ccc(C(F)(F)F)cc2)=N1.

What is the InChIKey of 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide?

The InChIKey is ZREAIHMOVQOQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N3O2/c1-5-6-11-24(35)22(16-18(2)3)27(36)33-25-17-34(4)23-10-8-7-9-21(23)26(32-25)19-12-14-20(15-13-19)28(29,30)31/h7-10,12-15,18,22,24-25,35H,5-6,11,16-17H2,1-4H3,(H,33,36).

What are the key properties of 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide?

3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide has a molecular weight of 503.61 g/mol, XLogP of 5.65, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-(2-methylpropyl)-N-[1-methyl-5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodiazepin-3-yl]heptanamide is sourced from PubChem (CID 174457616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).