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

C25H27F6N3O6 — CID 127023013

IUPAC(4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncccc1NC(=O)[C@@H]1CCO[C@@H]2CCN(c3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.2C2HF3O2/c1-15-19(8-5-11-22-15)23-21(25)17-10-13-26-20-9-12-24(14-18(17)20)16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-8,11,17-18,20H,9-10,12-14H2,1H3,(H,23,25);2*(H,6,7)/t17-,18-,20-;;/m1../s1
InChIKeyMYITXHNAUFYYNL-XXTGNXGDSA-N
MW579.49 g/mol
LogP4.53
Rot. Bonds3

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

(4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023013) has the molecular formula C25H27F6N3O6 and a molecular weight of 579.49 g/mol. Its IUPAC name is (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023013
Molecular FormulaC25H27F6N3O6
Molecular Weight579.49 g/mol
Exact Mass579.18
IUPAC Name(4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESCc1ncccc1NC(=O)[C@@H]1CCO[C@@H]2CCN(c3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25N3O2.2C2HF3O2/c1-15-19(8-5-11-22-15)23-21(25)17-10-13-26-20-9-12-24(14-18(17)20)16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-8,11,17-18,20H,9-10,12-14H2,1H3,(H,23,25);2*(H,6,7)/t17-,18-,20-;;/m1../s1
InChIKeyMYITXHNAUFYYNL-XXTGNXGDSA-N
XLogP4.53
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.49
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 127023013) is (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1ncccc1NC(=O)[C@@H]1CCO[C@@H]2CCN(c3ccccc3)C[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYITXHNAUFYYNL-XXTGNXGDSA-N. The full InChI is InChI=1S/C21H25N3O2.2C2HF3O2/c1-15-19(8-5-11-22-15)23-21(25)17-10-13-26-20-9-12-24(14-18(17)20)16-6-3-2-4-7-16;2*3-2(4,5)1(6)7/h2-8,11,17-18,20H,9-10,12-14H2,1H3,(H,23,25);2*(H,6,7)/t17-,18-,20-;;/m1../s1.
What are the key properties of (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid)?
(4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 579.49 g/mol, XLogP of 4.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aR)-N-(2-methyl-3-pyridinyl)-6-phenyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).