[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate

C25H29ClF3N3O6 — CID 67113940

IUPAC[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CO[C@H]2CN1C(=O)Oc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H29ClF3N3O6/c1-14-22(35)32-15(2-5-20(34)30-9-8-24(6-7-24)19(33)11-30)13-37-21(32)12-31(14)23(36)38-16-3-4-17(18(26)10-16)25(27,28)29/h3-4,10,14-15,19,21,33H,2,5-9,11-13H2,1H3/t14-,15-,19+,21-/m0/s1
InChIKeyZCOIMAVEDWGKAL-VDKWYEAUSA-N
MW559.97 g/mol
LogP3.27
Rot. Bonds4

About [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate

[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate (PubChem CID 67113940) has the molecular formula C25H29ClF3N3O6 and a molecular weight of 559.97 g/mol. Its IUPAC name is [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate.

Molecular Properties

Compound Name[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
PubChem CID67113940
Molecular FormulaC25H29ClF3N3O6
Molecular Weight559.97 g/mol
Exact Mass559.17
IUPAC Name[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CO[C@H]2CN1C(=O)Oc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H29ClF3N3O6/c1-14-22(35)32-15(2-5-20(34)30-9-8-24(6-7-24)19(33)11-30)13-37-21(32)12-31(14)23(36)38-16-3-4-17(18(26)10-16)25(27,28)29/h3-4,10,14-15,19,21,33H,2,5-9,11-13H2,1H3/t14-,15-,19+,21-/m0/s1
InChIKeyZCOIMAVEDWGKAL-VDKWYEAUSA-N
XLogP3.27
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.97
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6,8a-dimethyl-5-oxo-2,3,6,8-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67114219
(3S,6S,8aS)-3-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]-6-methyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyrazin-5-one
CID 67093366
1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
CID 75951831
(3R,6S)-1-N-[3-chloro-4-(trifluoromethyl)phenyl]-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-6-methyl-5-oxopiperazine-1,3-dicarboxamide
CID 58232164
N-(3-chlorophenyl)-3-[2-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)ethyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxamide
CID 76706498
(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
(2S)-N-[3,4-bis(trifluoromethyl)phenyl]-4-[(2S)-1-hydroxy-5-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-5-oxopentan-2-yl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 52913367
benzyl (3S,6S)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6,8a-dimethyl-5-oxo-2,3,6,8-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67093012
benzyl (3S,6S)-3-[3-(8-hydroxy-6-azaspiro[2.5]octan-6-yl)-3-oxopropyl]-6,8a-dimethyl-5-oxo-2,3,6,8-tetrahydro-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate
CID 67093014
(4S,7S)-8-[2-(3,4-dichlorophenyl)acetyl]-4-[[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]methyl]-7-methyl-2,3,4,7,9,9a-hexahydropyrazino[2,1-b][1,3]oxazin-6-one
CID 58219404
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 58232205
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-4-oxobutyl]-2-methyl-3-oxo-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 52913245

Frequently Asked Questions

What is the IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
The IUPAC name of [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate (CID 67113940) is [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate.
What is the SMILES notation for [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
The canonical SMILES for [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate is C[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CO[C@H]2CN1C(=O)Oc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
The InChIKey is ZCOIMAVEDWGKAL-VDKWYEAUSA-N. The full InChI is InChI=1S/C25H29ClF3N3O6/c1-14-22(35)32-15(2-5-20(34)30-9-8-24(6-7-24)19(33)11-30)13-37-21(32)12-31(14)23(36)38-16-3-4-17(18(26)10-16)25(27,28)29/h3-4,10,14-15,19,21,33H,2,5-9,11-13H2,1H3/t14-,15-,19+,21-/m0/s1.
What are the key properties of [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate?
[3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate has a molecular weight of 559.97 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-4-(trifluoromethyl)phenyl] (3S,6S,8aS)-3-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-6-methyl-5-oxo-3,6,8,8a-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyrazine-7-carboxylate is sourced from PubChem (CID 67113940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).