2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C35H31F3N2O4 — CID 137433285

IUPAC2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1nc2ccccc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
InChIInChI=1S/C35H31F3N2O4/c1-21-22(2)39-29-11-6-5-10-28(29)31(21)32(41)40(20-27-16-17-30(44-27)35(36,37)38)19-23-12-14-24(15-13-23)25-8-7-9-26(18-25)34(3,4)33(42)43/h5-18H,19-20H2,1-4H3,(H,42,43)
InChIKeyFZELYMPUSOVQKJ-UHFFFAOYSA-N
MW600.64 g/mol
LogP8.34
Rot. Bonds8

About 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433285) has the molecular formula C35H31F3N2O4 and a molecular weight of 600.64 g/mol. Its IUPAC name is 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID137433285
Molecular FormulaC35H31F3N2O4
Molecular Weight600.64 g/mol
Exact Mass600.22
IUPAC Name2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1nc2ccccc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C
InChIInChI=1S/C35H31F3N2O4/c1-21-22(2)39-29-11-6-5-10-28(29)31(21)32(41)40(20-27-16-17-30(44-27)35(36,37)38)19-23-12-14-24(15-13-23)25-8-7-9-26(18-25)34(3,4)33(42)43/h5-18H,19-20H2,1-4H3,(H,42,43)
InChIKeyFZELYMPUSOVQKJ-UHFFFAOYSA-N
XLogP8.34
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.64
LogP ≤ 58.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid with MolForge

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Related Compounds

Methyl 1-(2-(furan-2-yl)quinoline-4-carbonyl)piperidine-4-carboxylate
CID 2420130
1-(4-(2-(5-Methylfuran-2-yl)quinoline-4-carbonyl)piperazin-1-yl)ethan-1-one
CID 24980435
3-[[[(1R)-1-(5-methylfuran-2-yl)propyl]-(quinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288253
[2-(5-Methylfuran-2-yl)quinolin-4-yl](morpholin-4-yl)methanone
CID 1222656
N-(2-furylmethyl)-2-(3-methoxyphenyl)-4-quinolinecarboxamide
CID 2930581
(3,5-Dimethylpiperidin-1-yl)[2-(5-methylfuran-2-yl)quinolin-4-yl]methanone
CID 3500511
[2-(5-Methylfuran-2-yl)quinolin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 24979849
[2-(Furan-2-yl)quinolin-4-yl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 25162300
2-(furan-2-yl)-N-methyl-N-(2-phenoxyethyl)quinoline-4-carboxamide
CID 25162680
4-(4-(4-(Quinolin-2-ylmethoxy)benzylcarbamoyl)phenyl)butanoic acid
CID 44352142
(S)-2-[(Acridine-9-carbonyl)-amino]-3-(4-pentyloxy-phenyl)-propionic acid
CID 44376672
4-{[4-(4-Fluorophenyl)-1-piperazinyl]carbonyl}-2-(5-methyl-2-furyl)quinoline
CID 1022894

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433285) is 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1nc2ccccc2c(C(=O)N(Cc2ccc(-c3cccc(C(C)(C)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c1C.
What is the InChIKey of 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is FZELYMPUSOVQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N2O4/c1-21-22(2)39-29-11-6-5-10-28(29)31(21)32(41)40(20-27-16-17-30(44-27)35(36,37)38)19-23-12-14-24(15-13-23)25-8-7-9-26(18-25)34(3,4)33(42)43/h5-18H,19-20H2,1-4H3,(H,42,43).
What are the key properties of 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 600.64 g/mol, XLogP of 8.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(2,3-dimethylquinoline-4-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).