3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid

C29H22Cl2F3NO4 — CID 22490172

IUPAC3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H22Cl2F3NO4/c30-21-9-11-24(25(31)15-21)28(38)35(22(16-27(36)37)13-18-5-2-1-3-6-18)17-23-10-12-26(39-23)19-7-4-8-20(14-19)29(32,33)34/h1-12,14-15,22H,13,16-17H2,(H,36,37)
InChIKeyLKELQBDMBOJVTK-UHFFFAOYSA-N
MW576.40 g/mol
LogP8.00
Rot. Bonds9

About 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid

3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid (PubChem CID 22490172) has the molecular formula C29H22Cl2F3NO4 and a molecular weight of 576.40 g/mol. Its IUPAC name is 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid
PubChem CID22490172
Molecular FormulaC29H22Cl2F3NO4
Molecular Weight576.40 g/mol
Exact Mass575.09
IUPAC Name3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid
SMILESO=C(O)CC(Cc1ccccc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C29H22Cl2F3NO4/c30-21-9-11-24(25(31)15-21)28(38)35(22(16-27(36)37)13-18-5-2-1-3-6-18)17-23-10-12-26(39-23)19-7-4-8-20(14-19)29(32,33)34/h1-12,14-15,22H,13,16-17H2,(H,36,37)
InChIKeyLKELQBDMBOJVTK-UHFFFAOYSA-N
XLogP8.00
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.40
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid?
The IUPAC name of 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid (CID 22490172) is 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid is O=C(O)CC(Cc1ccccc1)N(Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid?
The InChIKey is LKELQBDMBOJVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F3NO4/c30-21-9-11-24(25(31)15-21)28(38)35(22(16-27(36)37)13-18-5-2-1-3-6-18)17-23-10-12-26(39-23)19-7-4-8-20(14-19)29(32,33)34/h1-12,14-15,22H,13,16-17H2,(H,36,37).
What are the key properties of 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid?
3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid has a molecular weight of 576.40 g/mol, XLogP of 8.00, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorobenzoyl)-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 22490172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).