7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol

C44H50F6N6O3 — CID 161220409

IUPAC7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
SMILESO=C(O)CC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)CCCC2.OC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C23H26F3N3O2.C21H24F3N3O/c24-23(25,26)22-27-14-17(15-28-22)10-9-16(13-21(30)31)5-1-3-7-19-12-11-18-6-2-4-8-20(18)29-19;22-21(23,24)20-25-13-15(14-26-20)9-12-18(28)7-3-2-6-17-11-10-16-5-1-4-8-19(16)27-17/h9-12,14-16H,1-8,13H2,(H,30,31);9-14,18,28H,1-8H2/b10-9+;12-9+
InChIKeyUXKSCBBJCRVWRJ-BOYHRDPISA-N
MW824.91 g/mol
LogP9.84
Rot. Bonds16

About 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol

7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol (PubChem CID 161220409) has the molecular formula C44H50F6N6O3 and a molecular weight of 824.91 g/mol. Its IUPAC name is 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol.

Molecular Properties

Compound Name7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
PubChem CID161220409
Molecular FormulaC44H50F6N6O3
Molecular Weight824.91 g/mol
Exact Mass824.38
IUPAC Name7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
SMILESO=C(O)CC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)CCCC2.OC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)CCCC2
InChIInChI=1S/C23H26F3N3O2.C21H24F3N3O/c24-23(25,26)22-27-14-17(15-28-22)10-9-16(13-21(30)31)5-1-3-7-19-12-11-18-6-2-4-8-20(18)29-19;22-21(23,24)20-25-13-15(14-26-20)9-12-18(28)7-3-2-6-17-11-10-16-5-1-4-8-19(16)27-17/h9-12,14-16H,1-8,13H2,(H,30,31);9-14,18,28H,1-8H2/b10-9+;12-9+
InChIKeyUXKSCBBJCRVWRJ-BOYHRDPISA-N
XLogP9.84
TPSA134.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.91
LogP ≤ 59.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol with MolForge

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Related Compounds

7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol
CID 123531103
(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[7-(trifluoromethyl)quinolin-3-yl]hept-1-en-3-ol
CID 157113050
(E)-1-(7-fluoroquinolin-3-yl)-7-(5,6,7,8-tetrahydroquinolin-2-yl)hept-1-en-3-ol;3-(7-fluoroquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 159102144
(E,3R)-1-(2-propan-2-ylpyrimidin-5-yl)-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 11485411
(3S)-3-amino-10-(5,6,7,8-tetrahydroquinolin-2-yl)decan-2-one
CID 157367520
3-(7-methylquinolin-3-yl)-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 157320941
(3R)-3-(2-methylpyrimidin-5-yl)-3-[3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid
CID 159953940
1-quinolin-3-yl-7-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)hept-1-en-3-ol
CID 54062705
N-(3-tert-butyl-4-hydroxypent-4-enyl)-5-(5,6,7,8-tetrahydroquinolin-2-yl)pentanamide
CID 163443467
(3S)-3-[2-[5-[2-(3-methylbutoxy)ethoxy]-2-oxopentoxy]pyrimidin-5-yl]-5-oxo-9-(5,6,7,8-tetrahydroquinolin-2-yl)nonanoic acid
CID 165103307
(3S)-3-(3,4-difluorophenyl)-3-[2-oxo-3-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]azetidin-1-yl]propanoic acid;sulfane
CID 162264760
(3S)-3-(1-methyl-6-oxo-3-pyridinyl)-3-[3-[3-(5,6,7,8-tetrahydroquinolin-2-yl)propyl]pyrazol-1-yl]propanoic acid
CID 159218384

Frequently Asked Questions

What is the IUPAC name of 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
The IUPAC name of 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol (CID 161220409) is 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol.
What is the SMILES notation for 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
The canonical SMILES for 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol is O=C(O)CC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)CCCC2.OC(/C=C/c1cnc(C(F)(F)F)nc1)CCCCc1ccc2c(n1)CCCC2.
What is the InChIKey of 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
The InChIKey is UXKSCBBJCRVWRJ-BOYHRDPISA-N. The full InChI is InChI=1S/C23H26F3N3O2.C21H24F3N3O/c24-23(25,26)22-27-14-17(15-28-22)10-9-16(13-21(30)31)5-1-3-7-19-12-11-18-6-2-4-8-20(18)29-19;22-21(23,24)20-25-13-15(14-26-20)9-12-18(28)7-3-2-6-17-11-10-16-5-1-4-8-19(16)27-17/h9-12,14-16H,1-8,13H2,(H,30,31);9-14,18,28H,1-8H2/b10-9+;12-9+.
What are the key properties of 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol?
7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol has a molecular weight of 824.91 g/mol, XLogP of 9.84, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5,6,7,8-tetrahydroquinolin-2-yl)-3-[(E)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethenyl]heptanoic acid;(E)-7-(5,6,7,8-tetrahydroquinolin-2-yl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]hept-1-en-3-ol is sourced from PubChem (CID 161220409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).