5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid

C15H13F2NO4 — CID 99851695

IUPAC5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C15H13F2NO4/c1-8(9-3-4-10(16)11(17)7-9)18(2)14(19)12-5-6-13(22-12)15(20)21/h3-8H,1-2H3,(H,20,21)/t8-/m0/s1
InChIKeyGHLBBMQGDUXXFK-QMMMGPOBSA-N
MW309.27 g/mol
LogP3.09
Rot. Bonds4

About 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid

5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid (PubChem CID 99851695) has the molecular formula C15H13F2NO4 and a molecular weight of 309.27 g/mol. Its IUPAC name is 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
PubChem CID99851695
Molecular FormulaC15H13F2NO4
Molecular Weight309.27 g/mol
Exact Mass309.08
IUPAC Name5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
SMILESC[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(C(=O)O)o1
InChIInChI=1S/C15H13F2NO4/c1-8(9-3-4-10(16)11(17)7-9)18(2)14(19)12-5-6-13(22-12)15(20)21/h3-8H,1-2H3,(H,20,21)/t8-/m0/s1
InChIKeyGHLBBMQGDUXXFK-QMMMGPOBSA-N
XLogP3.09
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[(1R)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid
CID 99851696
N-[1-(3,4-difluorophenyl)ethyl]-N,6-dimethyl-4-oxochromene-2-carboxamide
CID 42886908
N-[1-(3,4-difluorophenyl)ethyl]-3,5-dimethoxy-N-methylbenzamide
CID 46513201
2-amino-N-[1-(3,4-difluorophenyl)ethyl]-N-methylbenzamide
CID 60952393
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-1,3,4-thiadiazole-2-carboxamide
CID 80625425
N-[1-(3,4-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62732806
5-chloro-N-[1-(4-fluorophenyl)ethyl]-N-methylfuran-2-carboxamide
CID 113219634
tert-butyl N-[1-(3,4-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788322
N-[1-(3,4-difluorophenyl)ethyl]-N-methylhexanamide
CID 86918334
6-bromo-N-[1-(3,4-difluorophenyl)ethyl]-N-methylpyridine-2-carboxamide
CID 103874208
5-chloro-N-[1-(3,4-difluorophenyl)ethyl]-2-methoxy-N-methylbenzamide
CID 55509693
5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735

Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid (CID 99851695) is 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid is C[C@@H](c1ccc(F)c(F)c1)N(C)C(=O)c1ccc(C(=O)O)o1.
What is the InChIKey of 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid?
The InChIKey is GHLBBMQGDUXXFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13F2NO4/c1-8(9-3-4-10(16)11(17)7-9)18(2)14(19)12-5-6-13(22-12)15(20)21/h3-8H,1-2H3,(H,20,21)/t8-/m0/s1.
What are the key properties of 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid?
5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid has a molecular weight of 309.27 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-(3,4-difluorophenyl)ethyl]-methylcarbamoyl]furan-2-carboxylic acid is sourced from PubChem (CID 99851695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).