(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride

C30H32ClF6N5O3 — CID 18391354

About (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride

(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride (PubChem CID 18391354) has the molecular formula C30H32ClF6N5O3 and a molecular weight of 660.06 g/mol. Its IUPAC name is (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride.

Molecular Properties

• Compound Name: (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride
• PubChem CID: 18391354
• Molecular Formula: C30H32ClF6N5O3
• Molecular Weight: 660.06 g/mol
• Exact Mass: 659.21
• IUPAC Name: (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride
• SMILES: CN1CCCN(C(=O)CN2C[C@@H](Cc3c[nH]c4ccccc34)N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)CC1.Cl
• InChI: InChI=1S/C30H31F6N5O3.ClH/c1-38-7-4-8-39(10-9-38)26(42)17-40-16-23(13-20-15-37-25-6-3-2-5-24(20)25)41(18-27(40)43)28(44)19-11-21(29(31,32)33)14-22(12-19)30(34,35)36;/h2-3,5-6,11-12,14-15,23,37H,4,7-10,13,16-18H2,1H3;1H/t23-;/m1./s1
• InChIKey: GMYYXFSQUKPHPO-GNAFDRTKSA-N
• XLogP: 4.69
• TPSA: 79.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.06
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride?

The IUPAC name of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride (CID 18391354) is (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride.

What is the SMILES notation for (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride?

The canonical SMILES for (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride is CN1CCCN(C(=O)CN2C[C@@H](Cc3c[nH]c4ccccc34)N(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2=O)CC1.Cl.

What is the InChIKey of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride?

The InChIKey is GMYYXFSQUKPHPO-GNAFDRTKSA-N. The full InChI is InChI=1S/C30H31F6N5O3.ClH/c1-38-7-4-8-39(10-9-38)26(42)17-40-16-23(13-20-15-37-25-6-3-2-5-24(20)25)41(18-27(40)43)28(44)19-11-21(29(31,32)33)14-22(12-19)30(34,35)36;/h2-3,5-6,11-12,14-15,23,37H,4,7-10,13,16-18H2,1H3;1H/t23-;/m1./s1.

What are the key properties of (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride?

(5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride has a molecular weight of 660.06 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-4-[3,5-bis(trifluoromethyl)benzoyl]-5-(1H-indol-3-ylmethyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 18391354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).