(3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide

C18H25F2N5O3 — CID 166272216

IUPAC(3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide
SMILESCC(=O)N1CC2(CCN(C(=O)NCc3nccn3C(F)F)CC2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C18H25F2N5O3/c1-12(26)25-11-18(13-9-28-10-14(13)25)2-5-23(6-3-18)17(27)22-8-15-21-4-7-24(15)16(19)20/h4,7,13-14,16H,2-3,5-6,8-11H2,1H3,(H,22,27)/t13-,14+/m1/s1
InChIKeyHTNQQUKUCCGLKO-KGLIPLIRSA-N
MW397.43 g/mol
LogP1.45
Rot. Bonds3

About (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide

(3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide (PubChem CID 166272216) has the molecular formula C18H25F2N5O3 and a molecular weight of 397.43 g/mol. Its IUPAC name is (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide
PubChem CID166272216
Molecular FormulaC18H25F2N5O3
Molecular Weight397.43 g/mol
Exact Mass397.19
IUPAC Name(3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide
SMILESCC(=O)N1CC2(CCN(C(=O)NCc3nccn3C(F)F)CC2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C18H25F2N5O3/c1-12(26)25-11-18(13-9-28-10-14(13)25)2-5-23(6-3-18)17(27)22-8-15-21-4-7-24(15)16(19)20/h4,7,13-14,16H,2-3,5-6,8-11H2,1H3,(H,22,27)/t13-,14+/m1/s1
InChIKeyHTNQQUKUCCGLKO-KGLIPLIRSA-N
XLogP1.45
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide?
The IUPAC name of (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide (CID 166272216) is (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide.
What is the SMILES notation for (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide?
The canonical SMILES for (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide is CC(=O)N1CC2(CCN(C(=O)NCc3nccn3C(F)F)CC2)[C@@H]2COC[C@@H]21.
What is the InChIKey of (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide?
The InChIKey is HTNQQUKUCCGLKO-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H25F2N5O3/c1-12(26)25-11-18(13-9-28-10-14(13)25)2-5-23(6-3-18)17(27)22-8-15-21-4-7-24(15)16(19)20/h4,7,13-14,16H,2-3,5-6,8-11H2,1H3,(H,22,27)/t13-,14+/m1/s1.
What are the key properties of (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide?
(3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-1-acetyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]spiro[3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrole-3,4'-piperidine]-1'-carboxamide is sourced from PubChem (CID 166272216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).