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

C26H33F4N3O2 — CID 70801458

IUPAC2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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]3C2C=CC(F)=CC2)CC1
InChIInChI=1S/C26H33F4N3O2/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/h1,3-5,8,15,17,20-21,24-25,31,34H,2,6-7,9-14,16H2/t17?,20-,21+,24+,25+/m1/s1
InChIKeyRRSCLCMOPDPQBM-SMDORQDNSA-N
MW495.56 g/mol
LogP4.38
Rot. Bonds5

About 2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol (PubChem CID 70801458) has the molecular formula C26H33F4N3O2 and a molecular weight of 495.56 g/mol. Its IUPAC name is 2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol
PubChem CID70801458
Molecular FormulaC26H33F4N3O2
Molecular Weight495.56 g/mol
Exact Mass495.25
IUPAC Name2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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]3C2C=CC(F)=CC2)CC1
InChIInChI=1S/C26H33F4N3O2/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/h1,3-5,8,15,17,20-21,24-25,31,34H,2,6-7,9-14,16H2/t17?,20-,21+,24+,25+/m1/s1
InChIKeyRRSCLCMOPDPQBM-SMDORQDNSA-N
XLogP4.38
TPSA47.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.56
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]piperazin-1-yl]ethanol (CID 70801458) is 2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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]3C2C=CC(F)=CC2)CC1.
What is the InChIKey of 2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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 RRSCLCMOPDPQBM-SMDORQDNSA-N. The full InChI is InChI=1S/C26H33F4N3O2/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/h1,3-5,8,15,17,20-21,24-25,31,34H,2,6-7,9-14,16H2/t17?,20-,21+,24+,25+/m1/s1.
What are the key properties of 2-[4-[[(2R,4aS,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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 495.56 g/mol, XLogP of 4.38, 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,5S,10bS)-5-(4-fluorocyclohexa-2,4-dien-1-yl)-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 70801458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).