methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)

C114H113F25N4O7 — CID 157308327

IUPACmethane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)
SMILESC.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.FC(F)(F)C1CO1
InChIInChI=1S/2C29H28F7NO2.2C26H25F4NO.C3H3F3O.CH4/c2*1-17(2)18-6-3-7-19(14-18)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)20-8-4-9-21(15-20)39-29(35,36)27(30)31;2*1-16(2)17-6-3-7-18(14-17)21-10-5-11-24-22(21)12-13-23(31-24)19-8-4-9-20(15-19)32-26(29,30)25(27)28;4-3(5,6)2-1-7-2;/h2*3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3;2*3-11,14-16,23,25,31H,12-13H2,1-2H3;2H,1H2;1H4
InChIKeyBCTCQODMPJGJIF-UHFFFAOYSA-N
MW2126.13 g/mol
LogP33.47
Rot. Bonds28

About methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)

methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol) (PubChem CID 157308327) has the molecular formula C114H113F25N4O7 and a molecular weight of 2126.13 g/mol. Its IUPAC name is methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol).

Molecular Properties

Compound Namemethane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)
PubChem CID157308327
Molecular FormulaC114H113F25N4O7
Molecular Weight2126.13 g/mol
Exact Mass2124.82
IUPAC Namemethane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)
SMILESC.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.FC(F)(F)C1CO1
InChIInChI=1S/2C29H28F7NO2.2C26H25F4NO.C3H3F3O.CH4/c2*1-17(2)18-6-3-7-19(14-18)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)20-8-4-9-21(15-20)39-29(35,36)27(30)31;2*1-16(2)17-6-3-7-18(14-17)21-10-5-11-24-22(21)12-13-23(31-24)19-8-4-9-20(15-19)32-26(29,30)25(27)28;4-3(5,6)2-1-7-2;/h2*3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3;2*3-11,14-16,23,25,31H,12-13H2,1-2H3;2H,1H2;1H4
InChIKeyBCTCQODMPJGJIF-UHFFFAOYSA-N
XLogP33.47
TPSA120.45 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002126.13
LogP ≤ 533.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol) with MolForge

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Related Compounds

(2R,alphaS)-3,4-Dihydro-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)-phenyl]-alpha-(trifluoromethyl)-1(2H)-quinolineethanol
CID 17754439
1(2H)-Quinolineethanol, 3,4-dihydro-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-a-(trifluoromethyl)-, (aS,2R)-
CID 24774836
3-(2-(3-(1,1,2,2-Tetrafluoroethoxy)phenyl)-1-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,3,4-tetrahydroquinolin-5-yl)benzonitrile
CID 24774924
1,1,1-trifluoro-3-(5-(3-fluorophenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24774925
1,1,1-trifluoro-3-(5-(3-methoxyphenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24775568
1,1,1-trifluoro-3-(2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-5-(3-(trifluoromethyl)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24775748
1,1,1-trifluoro-3-(5-(3-isopropylphenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24775565
1,1,1-trifluoro-3-(5-(3-isopropoxyphenyl)-2-(3-(1,1,2,2-tetrafluoroethoxy)phenyl)-3,4-dihydroquinolin-1(2H)-yl)propan-2-ol
CID 24775566
(2R)-1,1,1-trifluoro-3-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775656
(2S)-1-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775476
(2S)-1-[(2S)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775477
(2R)-1-[(2R)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-5-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol
CID 24775567

Frequently Asked Questions

What is the IUPAC name of methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)?
The IUPAC name of methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol) (CID 157308327) is methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol).
What is the SMILES notation for methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)?
The canonical SMILES for methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol) is C.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.CC(C)c1cccc(-c2cccc3c2CCC(c2cccc(OC(F)(F)C(F)F)c2)N3CC(O)C(F)(F)F)c1.FC(F)(F)C1CO1.
What is the InChIKey of methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)?
The InChIKey is BCTCQODMPJGJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H28F7NO2.2C26H25F4NO.C3H3F3O.CH4/c2*1-17(2)18-6-3-7-19(14-18)22-10-5-11-25-23(22)12-13-24(37(25)16-26(38)28(32,33)34)20-8-4-9-21(15-20)39-29(35,36)27(30)31;2*1-16(2)17-6-3-7-18(14-17)21-10-5-11-24-22(21)12-13-23(31-24)19-8-4-9-20(15-19)32-26(29,30)25(27)28;4-3(5,6)2-1-7-2;/h2*3-11,14-15,17,24,26-27,38H,12-13,16H2,1-2H3;2*3-11,14-16,23,25,31H,12-13H2,1-2H3;2H,1H2;1H4.
What are the key properties of methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol)?
methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol) has a molecular weight of 2126.13 g/mol, XLogP of 33.47, 28 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-1,2,3,4-tetrahydroquinoline);2-(trifluoromethyl)oxirane;bis(1,1,1-trifluoro-3-[5-(3-propan-2-ylphenyl)-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-3,4-dihydro-2H-quinolin-1-yl]propan-2-ol) is sourced from PubChem (CID 157308327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).