(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one

C27H33F6N3O5 — CID 58232154

IUPAC(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N([C@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C27H33F6N3O5/c1-16-24(41)36(18(15-37)3-5-22(39)34-9-8-25(6-7-25)21(38)14-34)11-10-35(16)23(40)13-17-2-4-19(26(28,29)30)20(12-17)27(31,32)33/h2,4,12,16,18,21,37-38H,3,5-11,13-15H2,1H3/t16-,18-,21+/m0/s1
InChIKeyHEBFACIIFOJPKA-DJPFJPOOSA-N
MW593.57 g/mol
LogP2.84
Rot. Bonds7

About (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one

(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one (PubChem CID 58232154) has the molecular formula C27H33F6N3O5 and a molecular weight of 593.57 g/mol. Its IUPAC name is (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one
PubChem CID58232154
Molecular FormulaC27H33F6N3O5
Molecular Weight593.57 g/mol
Exact Mass593.23
IUPAC Name(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N([C@H](CO)CCC(=O)N2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Cc1ccc(C(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C27H33F6N3O5/c1-16-24(41)36(18(15-37)3-5-22(39)34-9-8-25(6-7-25)21(38)14-34)11-10-35(16)23(40)13-17-2-4-19(26(28,29)30)20(12-17)27(31,32)33/h2,4,12,16,18,21,37-38H,3,5-11,13-15H2,1H3/t16-,18-,21+/m0/s1
InChIKeyHEBFACIIFOJPKA-DJPFJPOOSA-N
XLogP2.84
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-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)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one (CID 58232154) is (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one is C[C@H]1C(=O)N([C@H](CO)CCC(=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)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one?
The InChIKey is HEBFACIIFOJPKA-DJPFJPOOSA-N. The full InChI is InChI=1S/C27H33F6N3O5/c1-16-24(41)36(18(15-37)3-5-22(39)34-9-8-25(6-7-25)21(38)14-34)11-10-35(16)23(40)13-17-2-4-19(26(28,29)30)20(12-17)27(31,32)33/h2,4,12,16,18,21,37-38H,3,5-11,13-15H2,1H3/t16-,18-,21+/m0/s1.
What are the key properties of (3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one?
(3S)-4-[2-[3,4-bis(trifluoromethyl)phenyl]acetyl]-1-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one has a molecular weight of 593.57 g/mol, XLogP of 2.84, 7 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)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-3-methylpiperazin-2-one is sourced from PubChem (CID 58232154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).