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

C18H25F3N2O4S — CID 155828144

IUPAC(2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11(2)17-16(19)14-7-13-3-5-18(9-15(13)20-14)8-12-4-6-21-10-12;3-2(4,5)1(6)7/h4,6,10-11,13-15H,3,5,7-9H2,1-2H3,(H,17,19);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyHBTLPRXPOJTURJ-ONAKXNSWSA-N
MW422.47 g/mol
LogP2.89
Rot. Bonds4

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

(2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828144) has the molecular formula C18H25F3N2O4S and a molecular weight of 422.47 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-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)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828144
Molecular FormulaC18H25F3N2O4S
Molecular Weight422.47 g/mol
Exact Mass422.15
IUPAC Name(2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)[C@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24N2O2S.C2HF3O2/c1-11(2)17-16(19)14-7-13-3-5-18(9-15(13)20-14)8-12-4-6-21-10-12;3-2(4,5)1(6)7/h4,6,10-11,13-15H,3,5,7-9H2,1-2H3,(H,17,19);(H,6,7)/t13-,14+,15+;/m0./s1
InChIKeyHBTLPRXPOJTURJ-ONAKXNSWSA-N
XLogP2.89
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-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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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-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)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155828144) is (2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-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)-N-propan-2-yl-6-(thiophen-3-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)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)[C@H]1C[C@@H]2CCN(Cc3ccsc3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HBTLPRXPOJTURJ-ONAKXNSWSA-N. The full InChI is InChI=1S/C16H24N2O2S.C2HF3O2/c1-11(2)17-16(19)14-7-13-3-5-18(9-15(13)20-14)8-12-4-6-21-10-12;3-2(4,5)1(6)7/h4,6,10-11,13-15H,3,5,7-9H2,1-2H3,(H,17,19);(H,6,7)/t13-,14+,15+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-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 422.47 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-N-propan-2-yl-6-(thiophen-3-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 155828144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).