(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

C22H28F4N2O4 — CID 127023843

IUPAC(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c21-16-5-3-15(4-6-16)12-23-9-7-19-18(13-23)17(8-10-25-19)20(24)22-11-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,17-19H,1-2,7-13H2,(H,22,24);(H,6,7)/t17-,18+,19-;/m1./s1
InChIKeyAAWVUGSQGIAWFB-CVEUAIMDSA-N
MW460.47 g/mol
LogP3.21
Rot. Bonds5

About (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid

(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127023843) has the molecular formula C22H28F4N2O4 and a molecular weight of 460.47 g/mol. Its IUPAC name is (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127023843
Molecular FormulaC22H28F4N2O4
Molecular Weight460.47 g/mol
Exact Mass460.20
IUPAC Name(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN2O2.C2HF3O2/c21-16-5-3-15(4-6-16)12-23-9-7-19-18(13-23)17(8-10-25-19)20(24)22-11-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,17-19H,1-2,7-13H2,(H,22,24);(H,6,7)/t17-,18+,19-;/m1./s1
InChIKeyAAWVUGSQGIAWFB-CVEUAIMDSA-N
XLogP3.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 127023843) is (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCC1CC1)[C@@H]1CCO[C@@H]2CCN(Cc3ccc(F)cc3)C[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AAWVUGSQGIAWFB-CVEUAIMDSA-N. The full InChI is InChI=1S/C20H27FN2O2.C2HF3O2/c21-16-5-3-15(4-6-16)12-23-9-7-19-18(13-23)17(8-10-25-19)20(24)22-11-14-1-2-14;3-2(4,5)1(6)7/h3-6,14,17-19H,1-2,7-13H2,(H,22,24);(H,6,7)/t17-,18+,19-;/m1./s1.
What are the key properties of (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
(4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 460.47 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,8aR)-N-(cyclopropylmethyl)-6-[(4-fluorophenyl)methyl]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).