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

C21H27F3N2O4 — CID 155827303

IUPAC(2S,3aS,7aS)-N-cyclopropyl-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(NC1CC1)[C@@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-16-6-7-16)17-12-15-9-11-21(13-18(15)23-17)10-8-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)/t15-,17-,18+;/m0./s1
InChIKeyYXEFZENITDTOAN-TZQBAMPOSA-N
MW428.45 g/mol
LogP2.62
Rot. Bonds5

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

(2S,3aS,7aS)-N-cyclopropyl-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 155827303) has the molecular formula C21H27F3N2O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is (2S,3aS,7aS)-N-cyclopropyl-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(2S,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827303
Molecular FormulaC21H27F3N2O4
Molecular Weight428.45 g/mol
Exact Mass428.19
IUPAC Name(2S,3aS,7aS)-N-cyclopropyl-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(NC1CC1)[C@@H]1C[C@@H]2CCN(CCc3ccccc3)C[C@H]2O1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-16-6-7-16)17-12-15-9-11-21(13-18(15)23-17)10-8-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)/t15-,17-,18+;/m0./s1
InChIKeyYXEFZENITDTOAN-TZQBAMPOSA-N
XLogP2.62
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,3aS,7aS)-N-cyclopropyl-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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Related Compounds

(2S,3aS,7aS)-6-benzyl-N-cyclopropyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366737
[(2S,3aS,7aS)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 127021474
(2S,3aS,7aS)-N-cyclopropyl-6-[(3-methylphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155850095
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
(2S,3aR,7aR)-N-cyclobutyl-6-(2-phenylmethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124785681
[(2R,3aS,7aR)-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97366906
(2S,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155845052
(2R,3aS,7aR)-N-pyridin-3-yl-6-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;tris(2,2,2-trifluoroacetic acid)
CID 155824288
(2S,3aS,7aR)-N-cyclopropyl-6-(2-pyrrolidin-1-ylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97387873
(2S,3aS,7aR)-N-cyclopropyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97364900
(2R,3aS,7aS)-N-cyclopropyl-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 155902655
N-cyclopropyl-2-[4-[1-(2-phenylethyl)pyrrolidin-3-yl]piperidin-1-yl]acetamide
CID 56893950

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aS)-N-cyclopropyl-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 (2S,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155827303) is (2S,3aS,7aS)-N-cyclopropyl-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 (2S,3aS,7aS)-N-cyclopropyl-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 (2S,3aS,7aS)-N-cyclopropyl-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(NC1CC1)[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,7aS)-N-cyclopropyl-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 YXEFZENITDTOAN-TZQBAMPOSA-N. The full InChI is InChI=1S/C19H26N2O2.C2HF3O2/c22-19(20-16-6-7-16)17-12-15-9-11-21(13-18(15)23-17)10-8-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-5,15-18H,6-13H2,(H,20,22);(H,6,7)/t15-,17-,18+;/m0./s1.
What are the key properties of (2S,3aS,7aS)-N-cyclopropyl-6-(2-phenylethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3aS,7aS)-N-cyclopropyl-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 428.45 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aS)-N-cyclopropyl-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 155827303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).