(3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one

C25H32F3N3O4 — CID 58232183

IUPAC(3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N3O4/c1-17-23(35)29(10-3-6-21(33)30-11-9-24(7-8-24)20(32)16-30)12-13-31(17)22(34)15-18-4-2-5-19(14-18)25(26,27)28/h2,4-5,14,17,20,32H,3,6-13,15-16H2,1H3/t17-,20+/m0/s1
InChIKeyGSRGEPIABXBNQD-FXAWDEMLSA-N
MW495.54 g/mol
LogP2.46
Rot. Bonds6

About (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one

(3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one (PubChem CID 58232183) has the molecular formula C25H32F3N3O4 and a molecular weight of 495.54 g/mol. Its IUPAC name is (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one
PubChem CID58232183
Molecular FormulaC25H32F3N3O4
Molecular Weight495.54 g/mol
Exact Mass495.23
IUPAC Name(3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one
SMILESC[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H32F3N3O4/c1-17-23(35)29(10-3-6-21(33)30-11-9-24(7-8-24)20(32)16-30)12-13-31(17)22(34)15-18-4-2-5-19(14-18)25(26,27)28/h2,4-5,14,17,20,32H,3,6-13,15-16H2,1H3/t17-,20+/m0/s1
InChIKeyGSRGEPIABXBNQD-FXAWDEMLSA-N
XLogP2.46
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.54
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one?
The IUPAC name of (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one (CID 58232183) is (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one.
What is the SMILES notation for (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one?
The canonical SMILES for (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one is C[C@H]1C(=O)N(CCCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one?
The InChIKey is GSRGEPIABXBNQD-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H32F3N3O4/c1-17-23(35)29(10-3-6-21(33)30-11-9-24(7-8-24)20(32)16-30)12-13-31(17)22(34)15-18-4-2-5-19(14-18)25(26,27)28/h2,4-5,14,17,20,32H,3,6-13,15-16H2,1H3/t17-,20+/m0/s1.
What are the key properties of (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one?
(3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one has a molecular weight of 495.54 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methyl-4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-2-one is sourced from PubChem (CID 58232183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).