4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid

C15H19F2NO4 — CID 119172677

IUPAC4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C15H19F2NO4/c1-9-7-11(8-10(2)13(9)22-15(16)17)14(21)18(3)6-4-5-12(19)20/h7-8,15H,4-6H2,1-3H3,(H,19,20)
InChIKeyLKDYVCYQNJIKSQ-UHFFFAOYSA-N
MW315.32 g/mol
LogP2.84
Rot. Bonds7

About 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid

4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid (PubChem CID 119172677) has the molecular formula C15H19F2NO4 and a molecular weight of 315.32 g/mol. Its IUPAC name is 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
PubChem CID119172677
Molecular FormulaC15H19F2NO4
Molecular Weight315.32 g/mol
Exact Mass315.13
IUPAC Name4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
SMILESCc1cc(C(=O)N(C)CCCC(=O)O)cc(C)c1OC(F)F
InChIInChI=1S/C15H19F2NO4/c1-9-7-11(8-10(2)13(9)22-15(16)17)14(21)18(3)6-4-5-12(19)20/h7-8,15H,4-6H2,1-3H3,(H,19,20)
InChIKeyLKDYVCYQNJIKSQ-UHFFFAOYSA-N
XLogP2.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.32
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173000
4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid
CID 166253285
4-[(3-bromo-5-propan-2-yloxybenzoyl)-methylamino]butanoic acid
CID 119173132
4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173095
4-(difluoromethoxy)-3,5-dimethyl-N-piperidin-4-yl-N-propylbenzamide
CID 119825913
4-[(4-acetylbenzoyl)-methylamino]butanoic acid
CID 119172709
4-[methyl(1H-pyrazole-4-carbonyl)amino]butanoic acid
CID 43565635
4-[[4-(difluoromethoxy)-3,5-dimethoxybenzoyl]amino]butanoic acid
CID 119352935
2-[2-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]ethylsulfanyl]acetic acid
CID 119241468
3-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]amino]-2,2-dimethylpropanoic acid
CID 119249228
4-[methyl-(2,3,4,5,6-pentamethylbenzoyl)amino]butanoic acid
CID 43092358
3-[[3,5-dimethyl-4-(2-oxo-2-piperidin-1-ylethoxy)benzoyl]-methylamino]propanoic acid
CID 119362860

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid (CID 119172677) is 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid is Cc1cc(C(=O)N(C)CCCC(=O)O)cc(C)c1OC(F)F.
What is the InChIKey of 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid?
The InChIKey is LKDYVCYQNJIKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4/c1-9-7-11(8-10(2)13(9)22-15(16)17)14(21)18(3)6-4-5-12(19)20/h7-8,15H,4-6H2,1-3H3,(H,19,20).
What are the key properties of 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid?
4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid has a molecular weight of 315.32 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid is sourced from PubChem (CID 119172677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).