1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one

C22H26F3N3O3 — CID 123812017

IUPAC1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one
SMILESO=C1CCN(C2CC3OCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)CC1
InChIInChI=1S/C22H26F3N3O3/c23-22(24,25)15-9-14-13-28(7-3-18(14)26-12-15)20(30)21-4-8-31-19(21)10-16(11-21)27-5-1-17(29)2-6-27/h9,12,16,19H,1-8,10-11,13H2
InChIKeyMEUGXDQEQVSMFY-UHFFFAOYSA-N
MW437.46 g/mol
LogP2.59
Rot. Bonds2

About 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one

1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one (PubChem CID 123812017) has the molecular formula C22H26F3N3O3 and a molecular weight of 437.46 g/mol. Its IUPAC name is 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one.

Molecular Properties

Compound Name1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one
PubChem CID123812017
Molecular FormulaC22H26F3N3O3
Molecular Weight437.46 g/mol
Exact Mass437.19
IUPAC Name1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one
SMILESO=C1CCN(C2CC3OCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)CC1
InChIInChI=1S/C22H26F3N3O3/c23-22(24,25)15-9-14-13-28(7-3-18(14)26-12-15)20(30)21-4-8-31-19(21)10-16(11-21)27-5-1-17(29)2-6-27/h9,12,16,19H,1-8,10-11,13H2
InChIKeyMEUGXDQEQVSMFY-UHFFFAOYSA-N
XLogP2.59
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one?
The IUPAC name of 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one (CID 123812017) is 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one.
What is the SMILES notation for 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one?
The canonical SMILES for 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one is O=C1CCN(C2CC3OCCC3(C(=O)N3CCc4ncc(C(F)(F)F)cc4C3)C2)CC1.
What is the InChIKey of 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one?
The InChIKey is MEUGXDQEQVSMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3/c23-22(24,25)15-9-14-13-28(7-3-18(14)26-12-15)20(30)21-4-8-31-19(21)10-16(11-21)27-5-1-17(29)2-6-27/h9,12,16,19H,1-8,10-11,13H2.
What are the key properties of 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one?
1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one has a molecular weight of 437.46 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl]piperidin-4-one is sourced from PubChem (CID 123812017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).