(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C21H27F3N2O4 — CID 155850095

IUPAC(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC[C@H]3C[C@@H](C(=O)NC4CC4)O[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-13-3-2-4-14(9-13)11-21-8-7-15-10-17(23-18(15)12-21)19(22)20-16-5-6-16;3-2(4,5)1(6)7/h2-4,9,15-18H,5-8,10-12H2,1H3,(H,20,22);(H,6,7)/t15-,17-,18+;/m0./s1
InChIKeyVDZAHXMMMNERSZ-TZQBAMPOSA-N
MW428.45 g/mol
LogP2.89
Rot. Bonds4

About (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155850095) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155850095
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1cccc(CN2CC[C@H]3C[C@@H](C(=O)NC4CC4)O[C@@H]3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c1-13-3-2-4-14(9-13)11-21-8-7-15-10-17(23-18(15)12-21)19(22)20-16-5-6-16;3-2(4,5)1(6)7/h2-4,9,15-18H,5-8,10-12H2,1H3,(H,20,22);(H,6,7)/t15-,17-,18+;/m0./s1
InChIKeyVDZAHXMMMNERSZ-TZQBAMPOSA-N
XLogP2.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-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,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366737
(2S,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155827303
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
(2S,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155845052
(2R,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824288
(2S,3aS,7aR)-N-cyclopropyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364900
(2R,3aS,7aS)-N-cyclopropyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155902655
(2R,3aS,7aR)-6-(furan-3-ylmethyl)-N-(2-methyl-3-pyridinyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155842193
(2R,3aS,7aS)-N-methyl-6-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155824850
(2R,3aS,7aS)-N-cyclopropyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366523
(2S,3aS,7aR)-N-cyclobutyl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364888
(2R,3aS,7aS)-N-(2-methyl-3-pyridinyl)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155845050

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155850095) is (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-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 (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is Cc1cccc(CN2CC[C@H]3C[C@@H](C(=O)NC4CC4)O[C@@H]3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VDZAHXMMMNERSZ-TZQBAMPOSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c1-13-3-2-4-14(9-13)11-21-8-7-15-10-17(23-18(15)12-21)19(22)20-16-5-6-16;3-2(4,5)1(6)7/h2-4,9,15-18H,5-8,10-12H2,1H3,(H,20,22);(H,6,7)/t15-,17-,18+;/m0./s1.
What are the key properties of (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-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 428.45 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-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 155850095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).