1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol

C30H38F3N3O2 — CID 59778038

IUPAC1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol
SMILESOC1CCCN(C2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)C1
InChIInChI=1S/C30H38F3N3O2/c31-30(32,33)21-8-11-27-26(17-21)29-25(28(34-27)20-5-2-1-3-6-20)10-9-24(38-29)19-35-15-12-22(13-16-35)36-14-4-7-23(37)18-36/h1-3,5-6,8,11,17,22-25,28-29,34,37H,4,7,9-10,12-16,18-19H2/t23?,24-,25+,28+,29+/m1/s1
InChIKeyMCKVHEFZWLHPMO-VQRAJRRASA-N
MW529.65 g/mol
LogP5.63
Rot. Bonds4

About 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol

1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol (PubChem CID 59778038) has the molecular formula C30H38F3N3O2 and a molecular weight of 529.65 g/mol. Its IUPAC name is 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol
PubChem CID59778038
Molecular FormulaC30H38F3N3O2
Molecular Weight529.65 g/mol
Exact Mass529.29
IUPAC Name1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol
SMILESOC1CCCN(C2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)C1
InChIInChI=1S/C30H38F3N3O2/c31-30(32,33)21-8-11-27-26(17-21)29-25(28(34-27)20-5-2-1-3-6-20)10-9-24(38-29)19-35-15-12-22(13-16-35)36-14-4-7-23(37)18-36/h1-3,5-6,8,11,17,22-25,28-29,34,37H,4,7,9-10,12-16,18-19H2/t23?,24-,25+,28+,29+/m1/s1
InChIKeyMCKVHEFZWLHPMO-VQRAJRRASA-N
XLogP5.63
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.65
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol?
The IUPAC name of 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol (CID 59778038) is 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol.
What is the SMILES notation for 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol?
The canonical SMILES for 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol is OC1CCCN(C2CCN(C[C@H]3CC[C@@H]4[C@H](O3)c3cc(C(F)(F)F)ccc3N[C@H]4c3ccccc3)CC2)C1.
What is the InChIKey of 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol?
The InChIKey is MCKVHEFZWLHPMO-VQRAJRRASA-N. The full InChI is InChI=1S/C30H38F3N3O2/c31-30(32,33)21-8-11-27-26(17-21)29-25(28(34-27)20-5-2-1-3-6-20)10-9-24(38-29)19-35-15-12-22(13-16-35)36-14-4-7-23(37)18-36/h1-3,5-6,8,11,17,22-25,28-29,34,37H,4,7,9-10,12-16,18-19H2/t23?,24-,25+,28+,29+/m1/s1.
What are the key properties of 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol?
1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol has a molecular weight of 529.65 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperidin-4-yl]piperidin-3-ol is sourced from PubChem (CID 59778038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).