2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

C35H29F4NO4 — CID 137433327

IUPAC2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1ccc2ccc(F)cc2c1C(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C35H29F4NO4/c1-21-7-10-24-13-14-27(36)18-29(24)31(21)32(41)40(20-28-15-16-30(44-28)35(37,38)39)19-22-8-11-23(12-9-22)25-5-4-6-26(17-25)34(2,3)33(42)43/h4-18H,19-20H2,1-3H3,(H,42,43)
InChIKeyZLOLPQJEHYKELG-UHFFFAOYSA-N
MW603.61 g/mol
LogP8.77
Rot. Bonds8

About 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid

2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (PubChem CID 137433327) has the molecular formula C35H29F4NO4 and a molecular weight of 603.61 g/mol. Its IUPAC name is 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
PubChem CID137433327
Molecular FormulaC35H29F4NO4
Molecular Weight603.61 g/mol
Exact Mass603.20
IUPAC Name2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid
SMILESCc1ccc2ccc(F)cc2c1C(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1
InChIInChI=1S/C35H29F4NO4/c1-21-7-10-24-13-14-27(36)18-29(24)31(21)32(41)40(20-28-15-16-30(44-28)35(37,38)39)19-22-8-11-23(12-9-22)25-5-4-6-26(17-25)34(2,3)33(42)43/h4-18H,19-20H2,1-3H3,(H,42,43)
InChIKeyZLOLPQJEHYKELG-UHFFFAOYSA-N
XLogP8.77
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.61
LogP ≤ 58.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid (CID 137433327) is 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is Cc1ccc2ccc(F)cc2c1C(=O)N(Cc1ccc(-c2cccc(C(C)(C)C(=O)O)c2)cc1)Cc1ccc(C(F)(F)F)o1.
What is the InChIKey of 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
The InChIKey is ZLOLPQJEHYKELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29F4NO4/c1-21-7-10-24-13-14-27(36)18-29(24)31(21)32(41)40(20-28-15-16-30(44-28)35(37,38)39)19-22-8-11-23(12-9-22)25-5-4-6-26(17-25)34(2,3)33(42)43/h4-18H,19-20H2,1-3H3,(H,42,43).
What are the key properties of 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid?
2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid has a molecular weight of 603.61 g/mol, XLogP of 8.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(7-fluoro-2-methylnaphthalene-1-carbonyl)-[[5-(trifluoromethyl)furan-2-yl]methyl]amino]methyl]phenyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 137433327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).