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

C21H29F3N2O4 — CID 155828880

IUPAC(2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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(CCc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-14(2)20-19(22)17-12-16-9-11-21(13-18(16)23-17)10-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17-,18-;/m0./s1
InChIKeyGHKGSVSKIMGMSO-UVJOBNTFSA-N
MW430.47 g/mol
LogP2.87
Rot. Bonds5

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

(2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828880) has the molecular formula C21H29F3N2O4 and a molecular weight of 430.47 g/mol. Its IUPAC name is (2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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,7aR)-6-(2-phenylethyl)-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155828880
Molecular FormulaC21H29F3N2O4
Molecular Weight430.47 g/mol
Exact Mass430.21
IUPAC Name(2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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(CCc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O2.C2HF3O2/c1-14(2)20-19(22)17-12-16-9-11-21(13-18(16)23-17)10-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17-,18-;/m0./s1
InChIKeyGHKGSVSKIMGMSO-UVJOBNTFSA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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 (2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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,7aR)-6-(2-phenylethyl)-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155828880) is (2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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(CCc3ccccc3)C[C@@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is GHKGSVSKIMGMSO-UVJOBNTFSA-N. The full InChI is InChI=1S/C19H28N2O2.C2HF3O2/c1-14(2)20-19(22)17-12-16-9-11-21(13-18(16)23-17)10-8-15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-7,14,16-18H,8-13H2,1-2H3,(H,20,22);(H,6,7)/t16-,17-,18-;/m0./s1.
What are the key properties of (2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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 430.47 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-6-(2-phenylethyl)-N-propan-2-yl-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 155828880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).