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

C22H29ClF3N3O3 — CID 59159316

IUPAC(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C22H29ClF3N3O3/c1-15-20(31)28(9-2-8-27-10-7-21(5-6-21)19(30)14-27)11-12-29(15)16-3-4-17(23)18(13-16)32-22(24,25)26/h3-4,13,15,19,30H,2,5-12,14H2,1H3/t15-,19+/m0/s1
InChIKeyHCEXTYWGJJCUJY-HNAYVOBHSA-N
MW475.94 g/mol
LogP3.51
Rot. Bonds6

About (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one

(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one (PubChem CID 59159316) has the molecular formula C22H29ClF3N3O3 and a molecular weight of 475.94 g/mol. Its IUPAC name is (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one
PubChem CID59159316
Molecular FormulaC22H29ClF3N3O3
Molecular Weight475.94 g/mol
Exact Mass475.18
IUPAC Name(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one
SMILESC[C@H]1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1c1ccc(Cl)c(OC(F)(F)F)c1
InChIInChI=1S/C22H29ClF3N3O3/c1-15-20(31)28(9-2-8-27-10-7-21(5-6-21)19(30)14-27)11-12-29(15)16-3-4-17(23)18(13-16)32-22(24,25)26/h3-4,13,15,19,30H,2,5-12,14H2,1H3/t15-,19+/m0/s1
InChIKeyHCEXTYWGJJCUJY-HNAYVOBHSA-N
XLogP3.51
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.94
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one (CID 59159316) is (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one is C[C@H]1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1c1ccc(Cl)c(OC(F)(F)F)c1.
What is the InChIKey of (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one?
The InChIKey is HCEXTYWGJJCUJY-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H29ClF3N3O3/c1-15-20(31)28(9-2-8-27-10-7-21(5-6-21)19(30)14-27)11-12-29(15)16-3-4-17(23)18(13-16)32-22(24,25)26/h3-4,13,15,19,30H,2,5-12,14H2,1H3/t15-,19+/m0/s1.
What are the key properties of (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one?
(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one has a molecular weight of 475.94 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-1-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 59159316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).