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

C38H51F3N6O3 — CID 70888861

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

(2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 70888861) has the molecular formula C38H51F3N6O3 and a molecular weight of 696.86 g/mol. Its IUPAC name is (2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 70888861
• Molecular Formula: C38H51F3N6O3
• Molecular Weight: 696.86 g/mol
• Exact Mass: 696.40
• IUPAC Name: (2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: CNc1c(C)cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C38H51F3N6O3/c1-26-22-27(24-32(35(26)42-2)38(39,40)41)23-29(36(49)46-19-11-30(12-20-46)44-15-6-3-7-16-44)25-34(48)45-17-13-31(14-18-45)47-21-10-28-8-4-5-9-33(28)43-37(47)50/h4-5,8-9,22,24,29-31,42H,3,6-7,10-21,23,25H2,1-2H3,(H,43,50)/t29-/m0/s1
• InChIKey: NEROMVROTYJERJ-LJAQVGFWSA-N
• XLogP: 6.16
• TPSA: 88.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.86
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 70888861) is (2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

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

The canonical SMILES for (2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is CNc1c(C)cc(C[C@@H](CC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F.

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

The InChIKey is NEROMVROTYJERJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C38H51F3N6O3/c1-26-22-27(24-32(35(26)42-2)38(39,40)41)23-29(36(49)46-19-11-30(12-20-46)44-15-6-3-7-16-44)25-34(48)45-17-13-31(14-18-45)47-21-10-28-8-4-5-9-33(28)43-37(47)50/h4-5,8-9,22,24,29-31,42H,3,6-7,10-21,23,25H2,1-2H3,(H,43,50)/t29-/m0/s1.

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

(2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 696.86 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[3-methyl-4-(methylamino)-5-(trifluoromethyl)phenyl]methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 70888861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).