[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

C26H31ClF3N3O6 — CID 67114219

IUPAC[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
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)COC2(C)CN1C(=O)Oc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H31ClF3N3O6/c1-15-22(36)33-16(3-6-21(35)31-10-9-25(7-8-25)20(34)12-31)13-38-24(33,2)14-32(15)23(37)39-17-4-5-18(19(27)11-17)26(28,29)30/h4-5,11,15-16,20,34H,3,6-10,12-14H2,1-2H3/t15-,16-,20+,24?/m0/s1
InChIKeyBIFYBSNWJVGLOT-SKMBFBMZSA-N
MW574.00 g/mol
LogP3.66
Rot. Bonds4

About [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

[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 (PubChem CID 67114219) has the molecular formula C26H31ClF3N3O6 and a molecular weight of 574.00 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67114219
Molecular FormulaC26H31ClF3N3O6
Molecular Weight574.00 g/mol
Exact Mass573.19
IUPAC Name[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
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)COC2(C)CN1C(=O)Oc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H31ClF3N3O6/c1-15-22(36)33-16(3-6-21(35)31-10-9-25(7-8-25)20(34)12-31)13-38-24(33,2)14-32(15)23(37)39-17-4-5-18(19(27)11-17)26(28,29)30/h4-5,11,15-16,20,34H,3,6-10,12-14H2,1-2H3/t15-,16-,20+,24?/m0/s1
InChIKeyBIFYBSNWJVGLOT-SKMBFBMZSA-N
XLogP3.66
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.00
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)COC2(C)CN1C(=O)Oc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of [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?
The InChIKey is BIFYBSNWJVGLOT-SKMBFBMZSA-N. The full InChI is InChI=1S/C26H31ClF3N3O6/c1-15-22(36)33-16(3-6-21(35)31-10-9-25(7-8-25)20(34)12-31)13-38-24(33,2)14-32(15)23(37)39-17-4-5-18(19(27)11-17)26(28,29)30/h4-5,11,15-16,20,34H,3,6-10,12-14H2,1-2H3/t15-,16-,20+,24?/m0/s1.
What are the key properties of [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?
[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 has a molecular weight of 574.00 g/mol, XLogP of 3.66, 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)-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 is sourced from PubChem (CID 67114219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).