(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

C24H31F3N4O4 — CID 52913245

About (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide

(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 52913245) has the molecular formula C24H31F3N4O4 and a molecular weight of 496.53 g/mol. Its IUPAC name is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• PubChem CID: 52913245
• Molecular Formula: C24H31F3N4O4
• Molecular Weight: 496.53 g/mol
• Exact Mass: 496.23
• IUPAC Name: (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
• SMILES: C[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H31F3N4O4/c1-16-21(34)29(11-2-3-20(33)30-12-10-23(8-9-23)19(32)15-30)13-14-31(16)22(35)28-18-6-4-17(5-7-18)24(25,26)27/h4-7,16,19,32H,2-3,8-15H2,1H3,(H,28,35)/t16-,19+/m0/s1
• InChIKey: FMISICMVTKSRSR-QFBILLFUSA-N
• XLogP: 2.92
• TPSA: 93.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 52913245) is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide.

What is the SMILES notation for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The canonical SMILES for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is C[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

The InChIKey is FMISICMVTKSRSR-QFBILLFUSA-N. The full InChI is InChI=1S/C24H31F3N4O4/c1-16-21(34)29(11-2-3-20(33)30-12-10-23(8-9-23)19(32)15-30)13-14-31(16)22(35)28-18-6-4-17(5-7-18)24(25,26)27/h4-7,16,19,32H,2-3,8-15H2,1H3,(H,28,35)/t16-,19+/m0/s1.

What are the key properties of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide?

(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 496.53 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 52913245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).