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

C19H20F4N2O3 — CID 158738668

IUPAC(4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(C(F)(F)F)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C19H20F4N2O3/c20-16-6-13(19(21,22)23)1-2-15(16)12-8-25(9-12)18(27)24-4-3-17-11(7-24)5-14(26)10-28-17/h1-2,6,11-12,17H,3-5,7-10H2/t11-,17+/m1/s1
InChIKeyILZSINBTAMQWDN-DIFFPNOSSA-N
MW400.37 g/mol
LogP3.04
Rot. Bonds1

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

(4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (PubChem CID 158738668) has the molecular formula C19H20F4N2O3 and a molecular weight of 400.37 g/mol. Its IUPAC name is (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one.

Molecular Properties

Compound Name(4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
PubChem CID158738668
Molecular FormulaC19H20F4N2O3
Molecular Weight400.37 g/mol
Exact Mass400.14
IUPAC Name(4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
SMILESO=C1CO[C@H]2CCN(C(=O)N3CC(c4ccc(C(F)(F)F)cc4F)C3)C[C@H]2C1
InChIInChI=1S/C19H20F4N2O3/c20-16-6-13(19(21,22)23)1-2-15(16)12-8-25(9-12)18(27)24-4-3-17-11(7-24)5-14(26)10-28-17/h1-2,6,11-12,17H,3-5,7-10H2/t11-,17+/m1/s1
InChIKeyILZSINBTAMQWDN-DIFFPNOSSA-N
XLogP3.04
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4aR,8aS)-6-[3-[[4-(trifluoromethyl)phenyl]methyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157080344
(4aR,8aS)-6-[4-[[2,6-difluoro-4-(trifluoromethyl)phenyl]methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157184033
(4aR,8aS)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157195078
(4aS,8aS)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157195079
(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
(4aS,8aR)-6-[4-[bis(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157195081
(4aR,8aS)-6-[3-[[2,4-difluoro-5-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157204323
(4aR,8aS)-6-[3-[2-(2-fluoro-4-methylphenyl)ethyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157235021
(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
(4aR,8aS)-6-[3-[2-(3-fluoro-2-methylphenyl)ethynyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157450001
(4aR,8aS)-6-[3-[3-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157555209
(4aR,8aS)-6-[4-[(4-fluorophenyl)-(2,2,2-trifluoroethoxy)methyl]piperidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one
CID 157735070

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The IUPAC name of (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one (CID 158738668) is (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]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-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The canonical SMILES for (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]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(c4ccc(C(F)(F)F)cc4F)C3)C[C@H]2C1.
What is the InChIKey of (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
The InChIKey is ILZSINBTAMQWDN-DIFFPNOSSA-N. The full InChI is InChI=1S/C19H20F4N2O3/c20-16-6-13(19(21,22)23)1-2-15(16)12-8-25(9-12)18(27)24-4-3-17-11(7-24)5-14(26)10-28-17/h1-2,6,11-12,17H,3-5,7-10H2/t11-,17+/m1/s1.
What are the key properties of (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one?
(4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one has a molecular weight of 400.37 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-6-[3-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-1-carbonyl]-4,4a,5,7,8,8a-hexahydropyrano[3,2-c]pyridin-3-one is sourced from PubChem (CID 158738668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).