2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid

C34H31F3N2O3 — CID 146553872

IUPAC2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid
SMILESCc1ccc2cccnc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C34H31F3N2O3/c1-22-9-12-25-7-5-17-38-31(25)29(22)21-39(20-28-15-16-30(42-28)34(35,36)37)19-23-10-13-24(14-11-23)26-6-4-8-27(18-26)33(2,3)32(40)41/h4-18H,19-21H2,1-3H3,(H,40,41)
InChIKeyIJIMIXSIXRFEAH-UHFFFAOYSA-N
MW572.63 g/mol
LogP8.39
Rot. Bonds9

About 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid

2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 146553872) has the molecular formula C34H31F3N2O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID146553872
Molecular FormulaC34H31F3N2O3
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid
SMILESCc1ccc2cccnc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C34H31F3N2O3/c1-22-9-12-25-7-5-17-38-31(25)29(22)21-39(20-28-15-16-30(42-28)34(35,36)37)19-23-10-13-24(14-11-23)26-6-4-8-27(18-26)33(2,3)32(40)41/h4-18H,19-21H2,1-3H3,(H,40,41)
InChIKeyIJIMIXSIXRFEAH-UHFFFAOYSA-N
XLogP8.39
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid with MolForge

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Related Compounds

3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
N-(2-furylmethyl)-N'-[7-[[3-(trifluoromethyl)phenyl]methyl]-4-quinolyl]propane-1,3-diamine
CID 56593804
N'-[7-[3,5-bis(trifluoromethyl)phenyl]-4-quinolyl]-N-(2-furylmethyl)propane-1,3-diamine
CID 56594623
N-(2-furylmethyl)-N'-[7-(1-naphthyl)-4-quinolyl]propane-1,3-diamine
CID 56594747
3-[[[(1R)-1-(5-methylfuran-2-yl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288253
4-[1-(Furan-2-ylmethyl)-7,7,10,10-tetramethyl-4,5,8,9-tetrahydronaphtho[2,3-g]indol-3-yl]benzoic acid
CID 10345059
2-(4-((3-(3-Benzoyl-8-(trifluoromethyl)quinolin-5-yl)phenoxy)methyl)phenyl)acetic acid
CID 44446235
2-(4-((3-(3-Benzoyl-8-(trifluoromethyl)quinolin-5-yl)phenoxy)methyl)phenyl)-3-phenylpropanoic acid
CID 44446237
2-(4-((3-(3-Benzoyl-8-(trifluoromethyl)quinolin-5-yl)phenoxy)methyl)phenyl)-3-(4-tert-butylphenyl)propanoic acid
CID 44446239
2-(4-((3-(3-Benzoyl-8-(trifluoromethyl)quinolin-5-yl)phenoxy)methyl)phenyl)pent-4-enoic acid
CID 44446244
2-(4-((3-(3-Benzoyl-8-(trifluoromethyl)quinolin-5-yl)phenoxy)methyl)phenyl)-2-(pent-2-ynyl)hept-4-ynoic acid
CID 44446253
2-(4-((3-(3-Benzoyl-8-(trifluoromethyl)quinolin-5-yl)phenoxy)methyl)phenyl)-2-(prop-2-ynyl)pent-4-ynoic acid
CID 44446254

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid (CID 146553872) is 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid is Cc1ccc2cccnc2c1CN(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is IJIMIXSIXRFEAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N2O3/c1-22-9-12-25-7-5-17-38-31(25)29(22)21-39(20-28-15-16-30(42-28)34(35,36)37)19-23-10-13-24(14-11-23)26-6-4-8-27(18-26)33(2,3)32(40)41/h4-18H,19-21H2,1-3H3,(H,40,41).
What are the key properties of 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid?
2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 572.63 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[4-[[(7-methylquinolin-8-yl)methyl-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 146553872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).