4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid

C21H24F3NO4 — CID 167046105

IUPAC4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid
SMILESCc1cc(O)cc(C)c1C(=O)NC1CC(CCC(C)C(=O)O)=CC=C1C(F)(F)F
InChIInChI=1S/C21H24F3NO4/c1-11(20(28)29)4-5-14-6-7-16(21(22,23)24)17(10-14)25-19(27)18-12(2)8-15(26)9-13(18)3/h6-9,11,17,26H,4-5,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyRTGMRGJCUQVFSM-UHFFFAOYSA-N
MW411.42 g/mol
LogP4.43
Rot. Bonds6

About 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid

4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid (PubChem CID 167046105) has the molecular formula C21H24F3NO4 and a molecular weight of 411.42 g/mol. Its IUPAC name is 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid
PubChem CID167046105
Molecular FormulaC21H24F3NO4
Molecular Weight411.42 g/mol
Exact Mass411.17
IUPAC Name4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid
SMILESCc1cc(O)cc(C)c1C(=O)NC1CC(CCC(C)C(=O)O)=CC=C1C(F)(F)F
InChIInChI=1S/C21H24F3NO4/c1-11(20(28)29)4-5-14-6-7-16(21(22,23)24)17(10-14)25-19(27)18-12(2)8-15(26)9-13(18)3/h6-9,11,17,26H,4-5,10H2,1-3H3,(H,25,27)(H,28,29)
InChIKeyRTGMRGJCUQVFSM-UHFFFAOYSA-N
XLogP4.43
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid?
The IUPAC name of 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid (CID 167046105) is 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid.
What is the SMILES notation for 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid?
The canonical SMILES for 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid is Cc1cc(O)cc(C)c1C(=O)NC1CC(CCC(C)C(=O)O)=CC=C1C(F)(F)F.
What is the InChIKey of 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid?
The InChIKey is RTGMRGJCUQVFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4/c1-11(20(28)29)4-5-14-6-7-16(21(22,23)24)17(10-14)25-19(27)18-12(2)8-15(26)9-13(18)3/h6-9,11,17,26H,4-5,10H2,1-3H3,(H,25,27)(H,28,29).
What are the key properties of 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid?
4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid has a molecular weight of 411.42 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(4-hydroxy-2,6-dimethylbenzoyl)amino]-4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-methylbutanoic acid is sourced from PubChem (CID 167046105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).