(4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C27H30F2N2O3 — CID 157195080

IUPAC(4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@@H]2CCN(C(=O)N3CCC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C[C@H]2C1
InChIInChI=1S/C27H30F2N2O3/c28-22-5-1-18(2-6-22)26(19-3-7-23(29)8-4-19)20-9-12-30(13-10-20)27(33)31-14-11-25-21(16-31)15-24(32)17-34-25/h1-8,20-21,25-26H,9-17H2/t21-,25-/m1/s1
InChIKeyAQDNODOHTQRRBY-PXDATVDWSA-N
MW468.54 g/mol
LogP4.61
Rot. Bonds3

About (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157195080) has the molecular formula C27H30F2N2O3 and a molecular weight of 468.54 g/mol. Its IUPAC name is (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157195080
Molecular FormulaC27H30F2N2O3
Molecular Weight468.54 g/mol
Exact Mass468.22
IUPAC Name(4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@@H]2CCN(C(=O)N3CCC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C[C@H]2C1
InChIInChI=1S/C27H30F2N2O3/c28-22-5-1-18(2-6-22)26(19-3-7-23(29)8-4-19)20-9-12-30(13-10-20)27(33)31-14-11-25-21(16-31)15-24(32)17-34-25/h1-8,20-21,25-26H,9-17H2/t21-,25-/m1/s1
InChIKeyAQDNODOHTQRRBY-PXDATVDWSA-N
XLogP4.61
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157195080) is (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@@H]2CCN(C(=O)N3CCC(C(c4ccc(F)cc4)c4ccc(F)cc4)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is AQDNODOHTQRRBY-PXDATVDWSA-N. The full InChI is InChI=1S/C27H30F2N2O3/c28-22-5-1-18(2-6-22)26(19-3-7-23(29)8-4-19)20-9-12-30(13-10-20)27(33)31-14-11-25-21(16-31)15-24(32)17-34-25/h1-8,20-21,25-26H,9-17H2/t21-,25-/m1/s1.
What are the key properties of (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 468.54 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157195080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).