2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

C37H49ClF3N7O3 — CID 70974074

About 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 70974074) has the molecular formula C37H49ClF3N7O3 and a molecular weight of 732.29 g/mol. Its IUPAC name is 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 70974074
• Molecular Formula: C37H49ClF3N7O3
• Molecular Weight: 732.29 g/mol
• Exact Mass: 731.35
• IUPAC Name: 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: CNc1c(Cl)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C37H49ClF3N7O3/c1-42-34-30(37(39,40)41)22-25(23-31(34)38)21-27(35(50)47-19-17-45(18-20-47)28-8-12-44(2)13-9-28)24-33(49)46-14-10-29(11-15-46)48-16-7-26-5-3-4-6-32(26)43-36(48)51/h3-6,22-23,27-29,42H,7-21,24H2,1-2H3,(H,43,51)
• InChIKey: KMXDRCXEVCRHIF-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 91.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.29
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The IUPAC name of 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 70974074) is 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

What is the SMILES notation for 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The canonical SMILES for 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is CNc1c(Cl)cc(CC(CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

The InChIKey is KMXDRCXEVCRHIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49ClF3N7O3/c1-42-34-30(37(39,40)41)22-25(23-31(34)38)21-27(35(50)47-19-17-45(18-20-47)28-8-12-44(2)13-9-28)24-33(49)46-14-10-29(11-15-46)48-16-7-26-5-3-4-6-32(26)43-36(48)51/h3-6,22-23,27-29,42H,7-21,24H2,1-2H3,(H,43,51).

What are the key properties of 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione?

2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 732.29 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 70974074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).