(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

C16H21F3N2O4S — CID 155829634

IUPAC(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-15-14(17)10-7-13-12(4-5-18-13)16(8-10)9-11-3-2-6-19-11;3-2(4,5)1(6)7/h2-3,6,10,12-13H,4-5,7-9H2,1H3,(H,15,17);(H,6,7)/t10-,12+,13+;/m0./s1
InChIKeyCIEVABYKTIBYCE-JJZGMWGRSA-N
MW394.42 g/mol
LogP2.11
Rot. Bonds3

About (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid

(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155829634) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155829634
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cccs2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N2O2S.C2HF3O2/c1-15-14(17)10-7-13-12(4-5-18-13)16(8-10)9-11-3-2-6-19-11;3-2(4,5)1(6)7/h2-3,6,10,12-13H,4-5,7-9H2,1H3,(H,15,17);(H,6,7)/t10-,12+,13+;/m0./s1
InChIKeyCIEVABYKTIBYCE-JJZGMWGRSA-N
XLogP2.11
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(3aR,6S,7aR)-N-methyl-4-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171696944
(3aR,6R,7aR)-6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 155835335
[(3aR,6S,7aR)-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
CID 97380371
(3aS,6S,7aS)-4-(cyclopropylmethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 133140446
(3aR,6S,7aR)-N-(furan-2-ylmethyl)-4-(pyridin-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155829213
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155841804
(3aS,6S,7aS)-4-(2-ethoxyethyl)-N-(2-thiophen-2-ylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 134689962
(4aR,6S,7aR)-N-propan-2-yl-4-(thiophen-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379421
(3aR,6S,7aR)-N-pyrazin-2-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155827427
(3aR,6S,7aR)-N-pyridin-3-yl-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155837298
(3aR,6S,7aR)-4-[(4-methoxyphenyl)methyl]-N,N-dimethyl-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155846322
(3aR,6S,6aR)-4-[(2-methylpyrimidin-5-yl)methyl]-N-(thiophen-2-ylmethyl)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-6-carboxamide;2,2,2-trifluoroacetic acid
CID 155826122

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 155829634) is (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cccs2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CIEVABYKTIBYCE-JJZGMWGRSA-N. The full InChI is InChI=1S/C14H20N2O2S.C2HF3O2/c1-15-14(17)10-7-13-12(4-5-18-13)16(8-10)9-11-3-2-6-19-11;3-2(4,5)1(6)7/h2-3,6,10,12-13H,4-5,7-9H2,1H3,(H,15,17);(H,6,7)/t10-,12+,13+;/m0./s1.
What are the key properties of (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 394.42 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-N-methyl-4-(thiophen-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).