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

C22H29F3N2O4 — CID 127022471

IUPAC(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-13-16-6-7-16)17-12-19-18(9-11-24-19)22(14-17)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
InChIKeyQFTGQZLOGZELOU-JQPLGUQCSA-N
MW442.48 g/mol
LogP2.87
Rot. Bonds6

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

(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127022471) has the molecular formula C22H29F3N2O4 and a molecular weight of 442.48 g/mol. Its IUPAC name is (3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-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-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127022471
Molecular FormulaC22H29F3N2O4
Molecular Weight442.48 g/mol
Exact Mass442.21
IUPAC Name(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-13-16-6-7-16)17-12-19-18(9-11-24-19)22(14-17)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
InChIKeyQFTGQZLOGZELOU-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 (3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-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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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-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-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid (CID 127022471) is (3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-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-(cyclopropylmethyl)-4-(2-phenylethyl)-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-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@H]1C[C@H]2OCC[C@H]2N(CCc2ccccc2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QFTGQZLOGZELOU-JQPLGUQCSA-N. The full InChI is InChI=1S/C20H28N2O2.C2HF3O2/c23-20(21-13-16-6-7-16)17-12-19-18(9-11-24-19)22(14-17)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 (3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid?
(3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-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 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 (3aR,6S,7aR)-N-(cyclopropylmethyl)-4-(2-phenylethyl)-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 127022471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).