[(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C28H32F3N3O2 — CID 71768865

IUPAC[(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2
InChIInChI=1S/C28H32F3N3O2/c29-28(30,31)22-14-21-18-34(12-8-24(21)32-17-22)26(35)27-9-13-36-25(27)15-23(16-27)33-10-6-20(7-11-33)19-4-2-1-3-5-19/h1-5,14,17,20,23,25H,6-13,15-16,18H2/t23-,25-,27-/m1/s1
InChIKeyBKKKDPHEAHYCEP-DFZDUAMZSA-N
MW499.58 g/mol
LogP4.80
Rot. Bonds3

About [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

[(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 71768865) has the molecular formula C28H32F3N3O2 and a molecular weight of 499.58 g/mol. Its IUPAC name is [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name[(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID71768865
Molecular FormulaC28H32F3N3O2
Molecular Weight499.58 g/mol
Exact Mass499.24
IUPAC Name[(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESO=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2
InChIInChI=1S/C28H32F3N3O2/c29-28(30,31)22-14-21-18-34(12-8-24(21)32-17-22)26(35)27-9-13-36-25(27)15-23(16-27)33-10-6-20(7-11-33)19-4-2-1-3-5-19/h1-5,14,17,20,23,25H,6-13,15-16,18H2/t23-,25-,27-/m1/s1
InChIKeyBKKKDPHEAHYCEP-DFZDUAMZSA-N
XLogP4.80
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 71768865) is [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCO[C@@H]1C[C@@H](N1CCC(c3ccccc3)CC1)C2.
What is the InChIKey of [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is BKKKDPHEAHYCEP-DFZDUAMZSA-N. The full InChI is InChI=1S/C28H32F3N3O2/c29-28(30,31)22-14-21-18-34(12-8-24(21)32-17-22)26(35)27-9-13-36-25(27)15-23(16-27)33-10-6-20(7-11-33)19-4-2-1-3-5-19/h1-5,14,17,20,23,25H,6-13,15-16,18H2/t23-,25-,27-/m1/s1.
What are the key properties of [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
[(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 499.58 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5S,6aR)-5-(4-phenylpiperidin-1-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 71768865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).