(5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

C38H40F6N2O4S — CID 143070084

IUPAC(5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCF.FC(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccsc1)N2.OCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccc(O)c1
InChIInChI=1S/C20H20F3NO3.C17H17F2NOS.CH3F/c21-20(22,23)12-4-7-17-16(9-12)19-15(6-5-14(10-25)27-19)18(24-17)11-2-1-3-13(26)8-11;18-17(19)10-3-4-14-13(8-10)16-12(2-1-6-21-16)15(20-14)11-5-7-22-9-11;1-2/h1-4,7-9,14-15,18-19,24-26H,5-6,10H2;3-5,7-9,12,15-17,20H,1-2,6H2;1H3/t14?,15?,18-,19?;12?,15-,16?;/m00./s1
InChIKeyGZOFCAYFEJXHRY-DRCBXAINSA-N
MW734.80 g/mol
LogP10.31
Rot. Bonds4

About (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol

(5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (PubChem CID 143070084) has the molecular formula C38H40F6N2O4S and a molecular weight of 734.80 g/mol. Its IUPAC name is (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.

Molecular Properties

Compound Name(5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
PubChem CID143070084
Molecular FormulaC38H40F6N2O4S
Molecular Weight734.80 g/mol
Exact Mass734.26
IUPAC Name(5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol
SMILESCF.FC(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccsc1)N2.OCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccc(O)c1
InChIInChI=1S/C20H20F3NO3.C17H17F2NOS.CH3F/c21-20(22,23)12-4-7-17-16(9-12)19-15(6-5-14(10-25)27-19)18(24-17)11-2-1-3-13(26)8-11;18-17(19)10-3-4-14-13(8-10)16-12(2-1-6-21-16)15(20-14)11-5-7-22-9-11;1-2/h1-4,7-9,14-15,18-19,24-26H,5-6,10H2;3-5,7-9,12,15-17,20H,1-2,6H2;1H3/t14?,15?,18-,19?;12?,15-,16?;/m00./s1
InChIKeyGZOFCAYFEJXHRY-DRCBXAINSA-N
XLogP10.31
TPSA82.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.80
LogP ≤ 510.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol with MolForge

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Related Compounds

[(2S,4aR,5S,10bR)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956351
[(4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956587
[(2R,4aS,5R,10bS)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956697
[(2S,4aR,5S,10bR)-5-thiophen-3-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 58956756
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]-4-thiophen-2-ylpiperidin-4-ol
CID 59778062
[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 70797094
[(2R,4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 70797095
(4R)-8-tert-butyl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline;[(5R)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143069923
(4aS,5R,10bS)-5-[4-[2-[[(2R,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl-ethylamino]ethoxy]thiophen-2-yl]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-ol
CID 143069945
[(2R,4aR,5S,10bR)-5-[3-[[(4aS,5R,10bS)-5-thiophen-2-yl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methoxy]phenyl]-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methanol
CID 143070063
5-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]thiophen-2-ol
CID 143070144
3-[(4aS,5S,10bR)-9-tert-butyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinolin-5-yl]phenol;(4aS,5R,10bR)-9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;(4aS,5S,10bR)-5-phenyl-9-(trifluoromethyl)-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-tert-butyl-5-thiophen-2-yl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline;9-ethyl-5-phenyl-2,3,4a,5,6,10b-hexahydro-[1,4]dioxino[2,3-c]quinoline
CID 158771082

Frequently Asked Questions

What is the IUPAC name of (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The IUPAC name of (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol (CID 143070084) is (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol.
What is the SMILES notation for (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The canonical SMILES for (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is CF.FC(F)c1ccc2c(c1)C1OCCCC1[C@H](c1ccsc1)N2.OCC1CCC2C(O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1cccc(O)c1.
What is the InChIKey of (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
The InChIKey is GZOFCAYFEJXHRY-DRCBXAINSA-N. The full InChI is InChI=1S/C20H20F3NO3.C17H17F2NOS.CH3F/c21-20(22,23)12-4-7-17-16(9-12)19-15(6-5-14(10-25)27-19)18(24-17)11-2-1-3-13(26)8-11;18-17(19)10-3-4-14-13(8-10)16-12(2-1-6-21-16)15(20-14)11-5-7-22-9-11;1-2/h1-4,7-9,14-15,18-19,24-26H,5-6,10H2;3-5,7-9,12,15-17,20H,1-2,6H2;1H3/t14?,15?,18-,19?;12?,15-,16?;/m00./s1.
What are the key properties of (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol?
(5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol has a molecular weight of 734.80 g/mol, XLogP of 10.31, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-9-(difluoromethyl)-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane;3-[(5R)-2-(hydroxymethyl)-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]phenol is sourced from PubChem (CID 143070084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).