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

C26H31F6N3O5 — CID 58232080

IUPAC(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(C[C@@H](O)CC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N3O5/c1-15-23(40)34(13-17(36)12-21(38)33-7-6-24(4-5-24)20(37)14-33)8-9-35(15)22(39)11-16-2-3-18(25(27,28)29)19(10-16)26(30,31)32/h2-3,10,15,17,20,36-37H,4-9,11-14H2,1H3/t15-,17-,20+/m0/s1
InChIKeyCKXFWBRPJOSGAM-RIFZZMRRSA-N
MW579.54 g/mol
LogP2.45
Rot. Bonds6

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

(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (PubChem CID 58232080) has the molecular formula C26H31F6N3O5 and a molecular weight of 579.54 g/mol. Its IUPAC name is (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
PubChem CID58232080
Molecular FormulaC26H31F6N3O5
Molecular Weight579.54 g/mol
Exact Mass579.22
IUPAC Name(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(C[C@@H](O)CC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C26H31F6N3O5/c1-15-23(40)34(13-17(36)12-21(38)33-7-6-24(4-5-24)20(37)14-33)8-9-35(15)22(39)11-16-2-3-18(25(27,28)29)19(10-16)26(30,31)32/h2-3,10,15,17,20,36-37H,4-9,11-14H2,1H3/t15-,17-,20+/m0/s1
InChIKeyCKXFWBRPJOSGAM-RIFZZMRRSA-N
XLogP2.45
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one (CID 58232080) is (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)N(C[C@@H](O)CC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The InChIKey is CKXFWBRPJOSGAM-RIFZZMRRSA-N. The full InChI is InChI=1S/C26H31F6N3O5/c1-15-23(40)34(13-17(36)12-21(38)33-7-6-24(4-5-24)20(37)14-33)8-9-35(15)22(39)11-16-2-3-18(25(27,28)29)19(10-16)26(30,31)32/h2-3,10,15,17,20,36-37H,4-9,11-14H2,1H3/t15-,17-,20+/m0/s1.
What are the key properties of (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one has a molecular weight of 579.54 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-2-hydroxy-4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 58232080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).