(3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide

C25H30ClF3N4O5 — CID 51348020

IUPAC(3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CO[C@@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H30ClF3N4O5/c1-14-22(36)33-16(3-5-20(35)31-9-8-24(6-7-24)19(34)11-31)13-38-21(33)12-32(14)23(37)30-15-2-4-17(18(26)10-15)25(27,28)29/h2,4,10,14,16,19,21,34H,3,5-9,11-13H2,1H3,(H,30,37)/t14-,16-,19+,21+/m0/s1
InChIKeyDLDGJGVYNQDEFQ-QBKABZPQSA-N
MW558.99 g/mol
LogP3.30
Rot. Bonds4

About (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide

(3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide (PubChem CID 51348020) has the molecular formula C25H30ClF3N4O5 and a molecular weight of 558.99 g/mol. Its IUPAC name is (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide.

Molecular Properties

Compound Name(3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide
PubChem CID51348020
Molecular FormulaC25H30ClF3N4O5
Molecular Weight558.99 g/mol
Exact Mass558.19
IUPAC Name(3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CO[C@@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C25H30ClF3N4O5/c1-14-22(36)33-16(3-5-20(35)31-9-8-24(6-7-24)19(34)11-31)13-38-21(33)12-32(14)23(37)30-15-2-4-17(18(26)10-15)25(27,28)29/h2,4,10,14,16,19,21,34H,3,5-9,11-13H2,1H3,(H,30,37)/t14-,16-,19+,21+/m0/s1
InChIKeyDLDGJGVYNQDEFQ-QBKABZPQSA-N
XLogP3.30
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.99
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide?
The IUPAC name of (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide (CID 51348020) is (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide.
What is the SMILES notation for (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide?
The canonical SMILES for (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide is C[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CO[C@@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide?
The InChIKey is DLDGJGVYNQDEFQ-QBKABZPQSA-N. The full InChI is InChI=1S/C25H30ClF3N4O5/c1-14-22(36)33-16(3-5-20(35)31-9-8-24(6-7-24)19(34)11-31)13-38-21(33)12-32(14)23(37)30-15-2-4-17(18(26)10-15)25(27,28)29/h2,4,10,14,16,19,21,34H,3,5-9,11-13H2,1H3,(H,30,37)/t14-,16-,19+,21+/m0/s1.
What are the key properties of (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide?
(3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide has a molecular weight of 558.99 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aR)-N-[3-chloro-4-(trifluoromethyl)phenyl]-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-carboxamide is sourced from PubChem (CID 51348020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).