(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H31F3N2O5 — CID 127022046

IUPAC(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCOCC1)[C@H]1C[C@@H]2CCN(Cc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c24-21(22-13-16-7-10-25-11-8-16)19-12-18-6-9-23(15-20(18)26-19)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-5,16,18-20H,6-15H2,(H,22,24);(H,6,7)/t18-,19+,20+;/m0./s1
InChIKeyKBQGIKSNJFMYCC-WUHLWKCASA-N
MW472.50 g/mol
LogP2.84
Rot. Bonds5

About (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022046) has the molecular formula C23H31F3N2O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022046
Molecular FormulaC23H31F3N2O5
Molecular Weight472.50 g/mol
Exact Mass472.22
IUPAC Name(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CCOCC1)[C@H]1C[C@@H]2CCN(Cc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O3.C2HF3O2/c24-21(22-13-16-7-10-25-11-8-16)19-12-18-6-9-23(15-20(18)26-19)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-5,16,18-20H,6-15H2,(H,22,24);(H,6,7)/t18-,19+,20+;/m0./s1
InChIKeyKBQGIKSNJFMYCC-WUHLWKCASA-N
XLogP2.84
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2S,3aS,7aR)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364898
(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366485
(2S,3aS,7aS)-6-benzyl-N-(cyclopropylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366638
(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366737
(2R,3aS,7aR)-N-(2-methoxyethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366897
(2R,3aS,7aR)-N-methyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366939
(2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388446
(2R,3aS,7aS)-N-(2-methoxyethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97388458
3-[1-(tetrahydro-2-furanylcarbonyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide
CID 45178021
2-(8-benzyl-1-oxa-8-azaspiro[4.5]decan-3-yl)-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
CID 118743993
(1R,5S,6S)-N-benzyl-3-(3-methylbutyl)-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide;2,2,2-trifluoroacetic acid
CID 127021469
[(2S,3aS,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021474

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127022046) is (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CCOCC1)[C@H]1C[C@@H]2CCN(Cc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KBQGIKSNJFMYCC-WUHLWKCASA-N. The full InChI is InChI=1S/C21H30N2O3.C2HF3O2/c24-21(22-13-16-7-10-25-11-8-16)19-12-18-6-9-23(15-20(18)26-19)14-17-4-2-1-3-5-17;3-2(4,5)1(6)7/h1-5,16,18-20H,6-15H2,(H,22,24);(H,6,7)/t18-,19+,20+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 472.50 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-6-benzyl-N-(oxan-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127022046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).