(3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

C26H32ClF3N4O4 — CID 51348162

IUPAC(3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O4/c1-15-23(37)34-17(5-7-22(36)32-11-10-25(8-9-25)21(35)14-32)3-4-18(34)13-33(15)24(38)31-16-2-6-19(20(27)12-16)26(28,29)30/h2,6,12,15,17-18,21,35H,3-5,7-11,13-14H2,1H3,(H,31,38)/t15-,17+,18-,21+/m0/s1
InChIKeySCTLTHNKDNXIKO-CQSHLORDSA-N
MW557.01 g/mol
LogP4.11
Rot. Bonds4

About (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide

(3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (PubChem CID 51348162) has the molecular formula C26H32ClF3N4O4 and a molecular weight of 557.01 g/mol. Its IUPAC name is (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.

Molecular Properties

Compound Name(3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
PubChem CID51348162
Molecular FormulaC26H32ClF3N4O4
Molecular Weight557.01 g/mol
Exact Mass556.21
IUPAC Name(3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide
SMILESC[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C26H32ClF3N4O4/c1-15-23(37)34-17(5-7-22(36)32-11-10-25(8-9-25)21(35)14-32)3-4-18(34)13-33(15)24(38)31-16-2-6-19(20(27)12-16)26(28,29)30/h2,6,12,15,17-18,21,35H,3-5,7-11,13-14H2,1H3,(H,31,38)/t15-,17+,18-,21+/m0/s1
InChIKeySCTLTHNKDNXIKO-CQSHLORDSA-N
XLogP4.11
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.01
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The IUPAC name of (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide (CID 51348162) is (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide.
What is the SMILES notation for (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The canonical SMILES for (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is C[C@H]1C(=O)N2[C@@H](CCC(=O)N3CCC4(CC4)[C@H](O)C3)CC[C@H]2CN1C(=O)Nc1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
The InChIKey is SCTLTHNKDNXIKO-CQSHLORDSA-N. The full InChI is InChI=1S/C26H32ClF3N4O4/c1-15-23(37)34-17(5-7-22(36)32-11-10-25(8-9-25)21(35)14-32)3-4-18(34)13-33(15)24(38)31-16-2-6-19(20(27)12-16)26(28,29)30/h2,6,12,15,17-18,21,35H,3-5,7-11,13-14H2,1H3,(H,31,38)/t15-,17+,18-,21+/m0/s1.
What are the key properties of (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide?
(3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide has a molecular weight of 557.01 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,8aS)-N-[3-chloro-4-(trifluoromethyl)phenyl]-6-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]-3-oxopropyl]-3-methyl-4-oxo-1,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxamide is sourced from PubChem (CID 51348162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).