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

C22H29F3N2O4 — CID 127022280

IUPAC(2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-13-16-6-7-16)18-12-17-9-11-22(14-19(17)24-18)10-8-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2,(H,21,23);(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyFYTYQRJMAOATNX-JQPLGUQCSA-N
MW442.48 g/mol
LogP2.87
Rot. Bonds6

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

(2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022280) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022280
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name(2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-13-16-6-7-16)18-12-17-9-11-22(14-19(17)24-18)10-8-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2,(H,21,23);(H,6,7)/t17-,18+,19+;/m0./s1
InChIKeyFYTYQRJMAOATNX-JQPLGUQCSA-N
XLogP2.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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-(cyclopropylmethyl)-6-(2-phenylethyl)-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-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127022280) is (2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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-(cyclopropylmethyl)-6-(2-phenylethyl)-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-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FYTYQRJMAOATNX-JQPLGUQCSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-13-16-6-7-16)18-12-17-9-11-22(14-19(17)24-18)10-8-15-4-2-1-3-5-15;3-2(4,5)1(6)7/h1-5,16-19H,6-14H2,(H,21,23);(H,6,7)/t17-,18+,19+;/m0./s1.
What are the key properties of (2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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 442.48 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aS)-N-(cyclopropylmethyl)-6-(2-phenylethyl)-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 127022280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).