(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

C25H29F7N2O6 — CID 127023606

IUPAC(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccco1)[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN2O2.2C2HF3O2/c1-23(14-19-5-3-10-25-19)20-15-24(12-16-6-8-18(22)9-7-16)13-17-4-2-11-26-21(17)20;2*3-2(4,5)1(6)7/h3,5-10,17,20-21H,2,4,11-15H2,1H3;2*(H,6,7)/t17-,20+,21-;;/m0../s1
InChIKeyMOPHMMNCXDYOPB-ZGDAUWRFSA-N
MW586.50 g/mol
LogP4.80
Rot. Bonds5

About (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)

(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023606) has the molecular formula C25H29F7N2O6 and a molecular weight of 586.50 g/mol. Its IUPAC name is (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023606
Molecular FormulaC25H29F7N2O6
Molecular Weight586.50 g/mol
Exact Mass586.19
IUPAC Name(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(Cc1ccco1)[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C21H27FN2O2.2C2HF3O2/c1-23(14-19-5-3-10-25-19)20-15-24(12-16-6-8-18(22)9-7-16)13-17-4-2-11-26-21(17)20;2*3-2(4,5)1(6)7/h3,5-10,17,20-21H,2,4,11-15H2,1H3;2*(H,6,7)/t17-,20+,21-;;/m0../s1
InChIKeyMOPHMMNCXDYOPB-ZGDAUWRFSA-N
XLogP4.80
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.50
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

(4aS,8R,8aS)-6-(furan-2-ylmethyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 127023604
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-pyrimidin-2-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;2,2,2-trifluoroacetic acid
CID 171694199
(3R,3aS,7aR)-1-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-amine
CID 97379111
(4aS,8R,8aS)-6-(cyclopropylmethyl)-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97379872
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(6-methyl-2-pyridinyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155831859
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(furan-2-yl)methanone
CID 97379863
[(4aS,8R,8aS)-8-[furan-2-ylmethyl(methyl)amino]-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-(5-methylfuran-2-yl)methanone
CID 97379870
(4aS,8R,8aS)-N-(furan-2-ylmethyl)-N-methyl-6-(oxan-4-yl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine
CID 97364581
(3aR,7aS)-4-[furan-2-ylmethyl(methyl)amino]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxamide
CID 133135799
(4aS,8R,8aS)-6-cyclopentyl-N-methyl-N-(pyrimidin-5-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)
CID 155827997
(3S,3aS,7aR)-1-(furan-2-ylmethyl)-3-methoxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;2,2,2-trifluoroacetic acid
CID 155854697
(4aS,8R,8aS)-6-(furan-3-ylmethyl)-8-pyrrolidin-1-yl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155842168

Frequently Asked Questions

What is the IUPAC name of (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) (CID 127023606) is (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is CN(Cc1ccco1)[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H]2CCCO[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MOPHMMNCXDYOPB-ZGDAUWRFSA-N. The full InChI is InChI=1S/C21H27FN2O2.2C2HF3O2/c1-23(14-19-5-3-10-25-19)20-15-24(12-16-6-8-18(22)9-7-16)13-17-4-2-11-26-21(17)20;2*3-2(4,5)1(6)7/h3,5-10,17,20-21H,2,4,11-15H2,1H3;2*(H,6,7)/t17-,20+,21-;;/m0../s1.
What are the key properties of (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid)?
(4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 586.50 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8R,8aS)-6-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-8-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).