4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid

C17H17F2NO4S — CID 119173095

IUPAC4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc(-c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C17H17F2NO4S/c1-20(10-2-3-15(21)22)16(23)14-9-8-13(25-14)11-4-6-12(7-5-11)24-17(18)19/h4-9,17H,2-3,10H2,1H3,(H,21,22)
InChIKeyNRCCEXUCJSYKNN-UHFFFAOYSA-N
MW369.39 g/mol
LogP3.95
Rot. Bonds8

About 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid

4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid (PubChem CID 119173095) has the molecular formula C17H17F2NO4S and a molecular weight of 369.39 g/mol. Its IUPAC name is 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid
PubChem CID119173095
Molecular FormulaC17H17F2NO4S
Molecular Weight369.39 g/mol
Exact Mass369.08
IUPAC Name4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccc(-c2ccc(OC(F)F)cc2)s1
InChIInChI=1S/C17H17F2NO4S/c1-20(10-2-3-15(21)22)16(23)14-9-8-13(25-14)11-4-6-12(7-5-11)24-17(18)19/h4-9,17H,2-3,10H2,1H3,(H,21,22)
InChIKeyNRCCEXUCJSYKNN-UHFFFAOYSA-N
XLogP3.95
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[5-(difluoromethoxy)-2-fluorobenzoyl]-methylamino]butanoic acid
CID 166253285
N-(1-aminopropan-2-yl)-5-[4-(difluoromethoxy)phenyl]-N-methylthiophene-2-carboxamide
CID 119584154
4-[[3-(difluoromethoxy)-5-methylthiophene-2-carbonyl]-methylamino]butanoic acid
CID 119173000
3-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]amino]butanoic acid
CID 119221199
5-[4-(difluoromethoxy)phenyl]-N-piperidin-4-yl-N-propylthiophene-2-carboxamide;hydrochloride
CID 119825454
5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl azide
CID 54562446
5-(4-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
CID 28941882
4-[[4-(difluoromethoxy)-3,5-dimethylbenzoyl]-methylamino]butanoic acid
CID 119172677
[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]-piperazin-1-ylmethanone
CID 119402846
5-(4-fluorophenyl)-N-(2-hydroxy-3-methoxypropyl)-N-methylthiophene-2-carboxamide
CID 111695059
N-methyl-5-(4-phenoxyphenyl)-N-prop-2-ynylthiophene-2-carboxamide
CID 46082910
N-(5-aminopentyl)-4-(difluoromethoxy)-N-methylbenzamide
CID 107206523

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid (CID 119173095) is 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccc(-c2ccc(OC(F)F)cc2)s1.
What is the InChIKey of 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid?
The InChIKey is NRCCEXUCJSYKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2NO4S/c1-20(10-2-3-15(21)22)16(23)14-9-8-13(25-14)11-4-6-12(7-5-11)24-17(18)19/h4-9,17H,2-3,10H2,1H3,(H,21,22).
What are the key properties of 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid?
4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid has a molecular weight of 369.39 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-methylamino]butanoic acid is sourced from PubChem (CID 119173095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).