2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol

C29H38F4N4O2 — CID 59777708

IUPAC2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1
InChIInChI=1S/C29H38F4N4O2/c30-22-5-2-20(3-6-22)27-24-8-7-23(19-34-10-1-11-36-12-14-37(15-13-36)16-17-38)39-28(24)25-18-21(29(31,32)33)4-9-26(25)35-27/h2-6,9,18,23-24,27-28,34-35,38H,1,7-8,10-17,19H2/t23-,24+,27+,28+/m1/s1
InChIKeyUECJYLORQIRMGO-JGPKDBRGSA-N
MW550.64 g/mol
LogP4.44
Rot. Bonds9

About 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol

2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol (PubChem CID 59777708) has the molecular formula C29H38F4N4O2 and a molecular weight of 550.64 g/mol. Its IUPAC name is 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol
PubChem CID59777708
Molecular FormulaC29H38F4N4O2
Molecular Weight550.64 g/mol
Exact Mass550.29
IUPAC Name2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1
InChIInChI=1S/C29H38F4N4O2/c30-22-5-2-20(3-6-22)27-24-8-7-23(19-34-10-1-11-36-12-14-37(15-13-36)16-17-38)39-28(24)25-18-21(29(31,32)33)4-9-26(25)35-27/h2-6,9,18,23-24,27-28,34-35,38H,1,7-8,10-17,19H2/t23-,24+,27+,28+/m1/s1
InChIKeyUECJYLORQIRMGO-JGPKDBRGSA-N
XLogP4.44
TPSA60.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol (CID 59777708) is 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol is OCCN1CCN(CCCNC[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
The InChIKey is UECJYLORQIRMGO-JGPKDBRGSA-N. The full InChI is InChI=1S/C29H38F4N4O2/c30-22-5-2-20(3-6-22)27-24-8-7-23(19-34-10-1-11-36-12-14-37(15-13-36)16-17-38)39-28(24)25-18-21(29(31,32)33)4-9-26(25)35-27/h2-6,9,18,23-24,27-28,34-35,38H,1,7-8,10-17,19H2/t23-,24+,27+,28+/m1/s1.
What are the key properties of 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol?
2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol has a molecular weight of 550.64 g/mol, XLogP of 4.44, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methylamino]propyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59777708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).