2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid

C26H22F3NO6 — CID 162350846

IUPAC2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
SMILESCOc1cccc(C(NC(=O)c2ccccc2)(C(=O)O)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F3NO6/c1-36-20-9-5-8-19(14-20)25(24(34)35,30-23(33)17-6-3-2-4-7-17)21(15-22(31)32)16-10-12-18(13-11-16)26(27,28)29/h2-14,21H,15H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyHFMAXXDRUILURG-UHFFFAOYSA-N
MW501.46 g/mol
LogP4.68
Rot. Bonds9

About 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid

2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid (PubChem CID 162350846) has the molecular formula C26H22F3NO6 and a molecular weight of 501.46 g/mol. Its IUPAC name is 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid.

Molecular Properties

Compound Name2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
PubChem CID162350846
Molecular FormulaC26H22F3NO6
Molecular Weight501.46 g/mol
Exact Mass501.14
IUPAC Name2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid
SMILESCOc1cccc(C(NC(=O)c2ccccc2)(C(=O)O)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F3NO6/c1-36-20-9-5-8-19(14-20)25(24(34)35,30-23(33)17-6-3-2-4-7-17)21(15-22(31)32)16-10-12-18(13-11-16)26(27,28)29/h2-14,21H,15H2,1H3,(H,30,33)(H,31,32)(H,34,35)
InChIKeyHFMAXXDRUILURG-UHFFFAOYSA-N
XLogP4.68
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.46
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
The IUPAC name of 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid (CID 162350846) is 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid.
What is the SMILES notation for 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
The canonical SMILES for 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid is COc1cccc(C(NC(=O)c2ccccc2)(C(=O)O)C(CC(=O)O)c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
The InChIKey is HFMAXXDRUILURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO6/c1-36-20-9-5-8-19(14-20)25(24(34)35,30-23(33)17-6-3-2-4-7-17)21(15-22(31)32)16-10-12-18(13-11-16)26(27,28)29/h2-14,21H,15H2,1H3,(H,30,33)(H,31,32)(H,34,35).
What are the key properties of 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid?
2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid has a molecular weight of 501.46 g/mol, XLogP of 4.68, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-(3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]pentanedioic acid is sourced from PubChem (CID 162350846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).