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

C23H29F3N2O3 — CID 157272650

IUPAC(4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2C1
InChIInChI=1S/C23H29F3N2O3/c24-23(25,26)19-5-3-17(4-6-19)12-16-2-1-9-27(10-7-16)22(30)28-11-8-21-18(14-28)13-20(29)15-31-21/h3-6,16,18,21H,1-2,7-15H2/t16?,18-,21+/m1/s1
InChIKeyAYSJJJOKSSHXBV-OHIWNTBFSA-N
MW438.49 g/mol
LogP4.15
Rot. Bonds2

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

(4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 157272650) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID157272650
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name(4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CCCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2C1
InChIInChI=1S/C23H29F3N2O3/c24-23(25,26)19-5-3-17(4-6-19)12-16-2-1-9-27(10-7-16)22(30)28-11-8-21-18(14-28)13-20(29)15-31-21/h3-6,16,18,21H,1-2,7-15H2/t16?,18-,21+/m1/s1
InChIKeyAYSJJJOKSSHXBV-OHIWNTBFSA-N
XLogP4.15
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-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,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 157272650) is (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.
What is the SMILES notation for (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is O=C1CO[C@H]2CCN(C(=O)N3CCCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is AYSJJJOKSSHXBV-OHIWNTBFSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c24-23(25,26)19-5-3-17(4-6-19)12-16-2-1-9-27(10-7-16)22(30)28-11-8-21-18(14-28)13-20(29)15-31-21/h3-6,16,18,21H,1-2,7-15H2/t16?,18-,21+/m1/s1.
What are the key properties of (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 438.49 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]azepane-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 157272650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).