2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

C20H20F3NO4 — CID 155933878

IUPAC2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESCOc1ccc(CCCC(F)(F)F)c(C(NC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H20F3NO4/c1-28-15-10-9-13(8-5-11-20(21,22)23)16(12-15)17(19(26)27)24-18(25)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyXQPQEAIMEPCBIY-UHFFFAOYSA-N
MW395.38 g/mol
LogP4.14
Rot. Bonds8

About 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid

2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (PubChem CID 155933878) has the molecular formula C20H20F3NO4 and a molecular weight of 395.38 g/mol. Its IUPAC name is 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
PubChem CID155933878
Molecular FormulaC20H20F3NO4
Molecular Weight395.38 g/mol
Exact Mass395.13
IUPAC Name2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
SMILESCOc1ccc(CCCC(F)(F)F)c(C(NC(=O)c2ccccc2)C(=O)O)c1
InChIInChI=1S/C20H20F3NO4/c1-28-15-10-9-13(8-5-11-20(21,22)23)16(12-15)17(19(26)27)24-18(25)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,24,25)(H,26,27)
InChIKeyXQPQEAIMEPCBIY-UHFFFAOYSA-N
XLogP4.14
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzamido-2-[5-benzoyloxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 161124852
2-benzamido-2-[2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933877
2-benzamido-2-[4-phenyl-2-(4,4,4-trifluorobutyl)phenyl]acetic acid
CID 155933876
2-(2,5-dimethoxyphenyl)-2-(2,2,2-trifluoroethylamino)acetic acid
CID 60997863
2-benzamido-2-(2-methylphenyl)acetic acid
CID 82092810
2-(4-methoxyphenyl)-2-[[4-(propan-2-ylcarbamoyl)benzoyl]amino]acetic acid
CID 120530324
(2R)-2-[(4-methoxybenzoyl)amino]-2-phenylacetate
CID 6948068
N-(2-amino-2-oxo-1-phenylethyl)-4-methoxybenzamide
CID 51315270
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
(2S)-2-[(3-methoxybenzoyl)amino]-3,3-dimethylbutanoic acid
CID 61144488
4-methoxy-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 854833
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358

Frequently Asked Questions

What is the IUPAC name of 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The IUPAC name of 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid (CID 155933878) is 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid.
What is the SMILES notation for 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The canonical SMILES for 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is COc1ccc(CCCC(F)(F)F)c(C(NC(=O)c2ccccc2)C(=O)O)c1.
What is the InChIKey of 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
The InChIKey is XQPQEAIMEPCBIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4/c1-28-15-10-9-13(8-5-11-20(21,22)23)16(12-15)17(19(26)27)24-18(25)14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid?
2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid has a molecular weight of 395.38 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzamido-2-[5-methoxy-2-(4,4,4-trifluorobutyl)phenyl]acetic acid is sourced from PubChem (CID 155933878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).