N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

C39H54F3N7O3 — CID 142887008

About N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (PubChem CID 142887008) has the molecular formula C39H54F3N7O3 and a molecular weight of 725.90 g/mol. Its IUPAC name is N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• PubChem CID: 142887008
• Molecular Formula: C39H54F3N7O3
• Molecular Weight: 725.90 g/mol
• Exact Mass: 725.42
• IUPAC Name: N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
• SMILES: CCc1cc(C)c(C[C@@H](NC(=O)N2CCC(N3CCc4cc(C)ccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C39H54F3N7O3/c1-5-28-23-27(3)30(24-33(28)39(40,41)42)25-35(36(50)47-20-18-46(19-21-47)31-9-13-45(4)14-10-31)44-37(51)48-15-11-32(12-16-48)49-17-8-29-22-26(2)6-7-34(29)43-38(49)52/h6-7,22-24,31-32,35H,5,8-21,25H2,1-4H3,(H,43,52)(H,44,51)/t35-/m1/s1
• InChIKey: XCPNGEUESGPFNU-PGUFJCEWSA-N
• XLogP: 5.30
• TPSA: 91.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.90
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The IUPAC name of N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide (CID 142887008) is N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide.

What is the SMILES notation for N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The canonical SMILES for N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is CCc1cc(C)c(C[C@@H](NC(=O)N2CCC(N3CCc4cc(C)ccc4NC3=O)CC2)C(=O)N2CCN(C3CCN(C)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

The InChIKey is XCPNGEUESGPFNU-PGUFJCEWSA-N. The full InChI is InChI=1S/C39H54F3N7O3/c1-5-28-23-27(3)30(24-33(28)39(40,41)42)25-35(36(50)47-20-18-46(19-21-47)31-9-13-45(4)14-10-31)44-37(51)48-15-11-32(12-16-48)49-17-8-29-22-26(2)6-7-34(29)43-38(49)52/h6-7,22-24,31-32,35H,5,8-21,25H2,1-4H3,(H,43,52)(H,44,51)/t35-/m1/s1.

What are the key properties of N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide?

N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide has a molecular weight of 725.90 g/mol, XLogP of 5.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-[4-ethyl-2-methyl-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(7-methyl-2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 142887008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).