(4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

C23H26F6N2O3 — CID 158455994

IUPAC(4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CCC(c4cccc(C(F)(F)F)c4)C(F)(F)F)C3)C[C@H]2C1
InChIInChI=1S/C23H26F6N2O3/c24-22(25,26)17-3-1-2-15(8-17)19(23(27,28)29)5-4-14-10-31(11-14)21(33)30-7-6-20-16(12-30)9-18(32)13-34-20/h1-3,8,14,16,19-20H,4-7,9-13H2/t16-,19?,20+/m1/s1
InChIKeyHEOPBTRFIUBZFQ-VBHUFULTSA-N
MW492.46 g/mol
LogP4.86
Rot. Bonds4

About (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one

(4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158455994) has the molecular formula C23H26F6N2O3 and a molecular weight of 492.46 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158455994
Molecular FormulaC23H26F6N2O3
Molecular Weight492.46 g/mol
Exact Mass492.18
IUPAC Name(4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(CCC(c4cccc(C(F)(F)F)c4)C(F)(F)F)C3)C[C@H]2C1
InChIInChI=1S/C23H26F6N2O3/c24-22(25,26)17-3-1-2-15(8-17)19(23(27,28)29)5-4-14-10-31(11-14)21(33)30-7-6-20-16(12-30)9-18(32)13-34-20/h1-3,8,14,16,19-20H,4-7,9-13H2/t16-,19?,20+/m1/s1
InChIKeyHEOPBTRFIUBZFQ-VBHUFULTSA-N
XLogP4.86
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158455994) is (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CC(CCC(c4cccc(C(F)(F)F)c4)C(F)(F)F)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is HEOPBTRFIUBZFQ-VBHUFULTSA-N. The full InChI is InChI=1S/C23H26F6N2O3/c24-22(25,26)17-3-1-2-15(8-17)19(23(27,28)29)5-4-14-10-31(11-14)21(33)30-7-6-20-16(12-30)9-18(32)13-34-20/h1-3,8,14,16,19-20H,4-7,9-13H2/t16-,19?,20+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 492.46 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[4,4,4-trifluoro-3-[3-(trifluoromethyl)phenyl]butyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158455994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).