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

C26H31F4N3O2 — CID 59777784

IUPAC2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1
InChIInChI=1S/C26H31F4N3O2/c27-19-4-1-17(2-5-19)24-21-7-6-20(16-33-11-9-32(10-12-33)13-14-34)35-25(21)22-15-18(26(28,29)30)3-8-23(22)31-24/h1-5,8,15,20-21,24-25,31,34H,6-7,9-14,16H2/t20-,21+,24+,25+/m1/s1
InChIKeyVLRPNWVHGIECNB-QKYMMTCKSA-N
MW493.55 g/mol
LogP4.46
Rot. Bonds5

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

2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 59777784) has the molecular formula C26H31F4N3O2 and a molecular weight of 493.55 g/mol. Its IUPAC name is 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol
PubChem CID59777784
Molecular FormulaC26H31F4N3O2
Molecular Weight493.55 g/mol
Exact Mass493.24
IUPAC Name2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol
SMILESOCCN1CCN(C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccc(F)cc2)CC1
InChIInChI=1S/C26H31F4N3O2/c27-19-4-1-17(2-5-19)24-21-7-6-20(16-33-11-9-32(10-12-33)13-14-34)35-25(21)22-15-18(26(28,29)30)3-8-23(22)31-24/h1-5,8,15,20-21,24-25,31,34H,6-7,9-14,16H2/t20-,21+,24+,25+/m1/s1
InChIKeyVLRPNWVHGIECNB-QKYMMTCKSA-N
XLogP4.46
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.55
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol (CID 59777784) is 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol is OCCN1CCN(C[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-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
The InChIKey is VLRPNWVHGIECNB-QKYMMTCKSA-N. The full InChI is InChI=1S/C26H31F4N3O2/c27-19-4-1-17(2-5-19)24-21-7-6-20(16-33-11-9-32(10-12-33)13-14-34)35-25(21)22-15-18(26(28,29)30)3-8-23(22)31-24/h1-5,8,15,20-21,24-25,31,34H,6-7,9-14,16H2/t20-,21+,24+,25+/m1/s1.
What are the key properties of 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol?
2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol has a molecular weight of 493.55 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R,4aS,5R,10bS)-5-(4-fluorophenyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol is sourced from PubChem (CID 59777784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).