(3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide

C22H31FN4O3 — CID 125227616

IUPAC(3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
SMILESCCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C22H31FN4O3/c1-3-27-20(28)18-14-25(12-13-30-2)15-19(18)22(27)8-10-26(11-9-22)21(29)24-17-6-4-16(23)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,24,29)/t18-,19+/m1/s1
InChIKeyGIAFBDWXPNGQMT-MOPGFXCFSA-N
MW418.51 g/mol
LogP2.25
Rot. Bonds5

About (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide

(3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide (PubChem CID 125227616) has the molecular formula C22H31FN4O3 and a molecular weight of 418.51 g/mol. Its IUPAC name is (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
PubChem CID125227616
Molecular FormulaC22H31FN4O3
Molecular Weight418.51 g/mol
Exact Mass418.24
IUPAC Name(3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
SMILESCCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2
InChIInChI=1S/C22H31FN4O3/c1-3-27-20(28)18-14-25(12-13-30-2)15-19(18)22(27)8-10-26(11-9-22)21(29)24-17-6-4-16(23)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,24,29)/t18-,19+/m1/s1
InChIKeyGIAFBDWXPNGQMT-MOPGFXCFSA-N
XLogP2.25
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide with MolForge

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Related Compounds

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N-(3-fluorophenyl)-7-(2-methoxyethyl)-6-oxo-2,7-diazaspiro[4.5]decane-2-carboxamide
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2-[(3-Fluoro-4-morpholin-4-ylphenyl)carbamoylamino]cyclopentane-1-carboxamide
CID 72117670
(3aS,6aS)-2-acetyl-5-ethyl-N-(4-fluorophenyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
CID 125231550
(3aS,6aR)-5-ethyl-N-(4-fluorophenyl)-2-(2-methylpropyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide
CID 155901074
(3aS,6aS)-N-(4-chlorophenyl)-5-(2-methylpropyl)-1-oxospiro[3a,4,6,6a-tetrahydro-2H-pyrrolo[3,4-c]pyrrole-3,4'-piperidine]-1'-carboxamide
CID 125228262
N-(4-fluorophenyl)-1-methyl-4-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidin-1-ium-1-carboxamide
CID 3347137
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4-(3-fluorophenyl)-3-N-(2-methoxyethyl)-1-N-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
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CID 46956862

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The IUPAC name of (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide (CID 125227616) is (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide is CCN1C(=O)[C@@H]2CN(CCOC)C[C@@H]2C12CCN(C(=O)Nc1ccc(F)cc1)CC2.
What is the InChIKey of (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
The InChIKey is GIAFBDWXPNGQMT-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H31FN4O3/c1-3-27-20(28)18-14-25(12-13-30-2)15-19(18)22(27)8-10-26(11-9-22)21(29)24-17-6-4-16(23)5-7-17/h4-7,18-19H,3,8-15H2,1-2H3,(H,24,29)/t18-,19+/m1/s1.
What are the key properties of (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide?
(3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide has a molecular weight of 418.51 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-ethyl-N-(4-fluorophenyl)-2-(2-methoxyethyl)-6-oxospiro[1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-4,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 125227616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).