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

C25H31ClF3N3O5 — CID 58232159

IUPAC(3S)-4-[2-[3-chloro-4-(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(Cl)c1
InChIInChI=1S/C25H31ClF3N3O5/c1-15-23(37)31(13-17(33)12-21(35)30-7-6-24(4-5-24)20(34)14-30)8-9-32(15)22(36)11-16-2-3-18(19(26)10-16)25(27,28)29/h2-3,10,15,17,20,33-34H,4-9,11-14H2,1H3/t15-,17-,20+/m0/s1
InChIKeyLHUQIFKFPLOYIP-RIFZZMRRSA-N
MW545.99 g/mol
LogP2.09
Rot. Bonds6

About (3S)-4-[2-[3-chloro-4-(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-chloro-4-(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 58232159) has the molecular formula C25H31ClF3N3O5 and a molecular weight of 545.99 g/mol. Its IUPAC name is (3S)-4-[2-[3-chloro-4-(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-chloro-4-(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 CID58232159
Molecular FormulaC25H31ClF3N3O5
Molecular Weight545.99 g/mol
Exact Mass545.19
IUPAC Name(3S)-4-[2-[3-chloro-4-(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(Cl)c1
InChIInChI=1S/C25H31ClF3N3O5/c1-15-23(37)31(13-17(33)12-21(35)30-7-6-24(4-5-24)20(34)14-30)8-9-32(15)22(36)11-16-2-3-18(19(26)10-16)25(27,28)29/h2-3,10,15,17,20,33-34H,4-9,11-14H2,1H3/t15-,17-,20+/m0/s1
InChIKeyLHUQIFKFPLOYIP-RIFZZMRRSA-N
XLogP2.09
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.99
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[2-[3-chloro-4-(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-chloro-4-(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-chloro-4-(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 58232159) is (3S)-4-[2-[3-chloro-4-(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-chloro-4-(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-chloro-4-(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(Cl)c1.
What is the InChIKey of (3S)-4-[2-[3-chloro-4-(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 LHUQIFKFPLOYIP-RIFZZMRRSA-N. The full InChI is InChI=1S/C25H31ClF3N3O5/c1-15-23(37)31(13-17(33)12-21(35)30-7-6-24(4-5-24)20(34)14-30)8-9-32(15)22(36)11-16-2-3-18(19(26)10-16)25(27,28)29/h2-3,10,15,17,20,33-34H,4-9,11-14H2,1H3/t15-,17-,20+/m0/s1.
What are the key properties of (3S)-4-[2-[3-chloro-4-(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-chloro-4-(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 545.99 g/mol, XLogP of 2.09, 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-chloro-4-(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 58232159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).