1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

C17H14F3NO4S — CID 119259014

IUPAC1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(OC(F)F)cc2)s1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H14F3NO4S/c18-16(19)25-11-3-1-10(2-4-11)12-5-6-13(26-12)14(22)21-8-7-17(20,9-21)15(23)24/h1-6,16H,7-9H2,(H,23,24)
InChIKeySJFDUVYETGAXFL-UHFFFAOYSA-N
MW385.36 g/mol
LogP3.66
Rot. Bonds5

About 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259014) has the molecular formula C17H14F3NO4S and a molecular weight of 385.36 g/mol. Its IUPAC name is 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259014
Molecular FormulaC17H14F3NO4S
Molecular Weight385.36 g/mol
Exact Mass385.06
IUPAC Name1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESO=C(c1ccc(-c2ccc(OC(F)F)cc2)s1)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C17H14F3NO4S/c18-16(19)25-11-3-1-10(2-4-11)12-5-6-13(26-12)14(22)21-8-7-17(20,9-21)15(23)24/h1-6,16H,7-9H2,(H,23,24)
InChIKeySJFDUVYETGAXFL-UHFFFAOYSA-N
XLogP3.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]-piperazin-1-ylmethanone
CID 119402846
1-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258549
3-fluoro-1-[5-(5-methylfuran-2-yl)thiophene-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529772
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone
CID 119638226
[2-(aminomethyl)piperidin-1-yl]-[5-[4-(difluoromethoxy)phenyl]thiophen-2-yl]methanone
CID 119468773
3-fluoro-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 115731719
5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl azide
CID 54562446
5-(4-propan-2-yloxyphenyl)thiophene-2-carboxylic acid
CID 28941882
3-fluoro-1-(2-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258340
3-[[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]amino]butanoic acid
CID 119221199
1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
3-fluoro-1-[6-(trifluoromethoxy)-1H-indole-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 119258701

Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259014) is 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is O=C(c1ccc(-c2ccc(OC(F)F)cc2)s1)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is SJFDUVYETGAXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4S/c18-16(19)25-11-3-1-10(2-4-11)12-5-6-13(26-12)14(22)21-8-7-17(20,9-21)15(23)24/h1-6,16H,7-9H2,(H,23,24).
What are the key properties of 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 385.36 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(difluoromethoxy)phenyl]thiophene-2-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).