2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid

C18H16F3NO5 — CID 138688572

IUPAC2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid
SMILESCc1cc(NC(=O)c2ccc([C@@H](O)CO)c(C(F)(F)C(=O)O)c2)ccc1F
InChIInChI=1S/C18H16F3NO5/c1-9-6-11(3-5-14(9)19)22-16(25)10-2-4-12(15(24)8-23)13(7-10)18(20,21)17(26)27/h2-7,15,23-24H,8H2,1H3,(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyXGPLKZCZPKMJMY-HNNXBMFYSA-N
MW383.32 g/mol
LogP2.59
Rot. Bonds6

About 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid

2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid (PubChem CID 138688572) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid
PubChem CID138688572
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Name2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid
SMILESCc1cc(NC(=O)c2ccc([C@@H](O)CO)c(C(F)(F)C(=O)O)c2)ccc1F
InChIInChI=1S/C18H16F3NO5/c1-9-6-11(3-5-14(9)19)22-16(25)10-2-4-12(15(24)8-23)13(7-10)18(20,21)17(26)27/h2-7,15,23-24H,8H2,1H3,(H,22,25)(H,26,27)/t15-/m0/s1
InChIKeyXGPLKZCZPKMJMY-HNNXBMFYSA-N
XLogP2.59
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid with MolForge

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Related Compounds

3-[1,1-difluoro-2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]-4-(1,2-dihydroxyethyl)-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688435
3-[(4-fluoro-3-methylphenyl)carbamoyl]benzoic acid
CID 62812413
4-fluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzamide
CID 118641910
3-amino-4-bromo-N-(4-fluoro-3-methylphenyl)benzamide
CID 55118828
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methylbenzamide;formaldehyde
CID 144890602
3-[1,1-difluoro-2-[[(2S)-3-hydroxy-2-methylpropyl]amino]-2-oxoethyl]-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 157104403
N-(4-fluoro-3-methylphenyl)-3-hydroxy-4-iodobenzamide
CID 104628285
N-(4-fluoro-3-methylphenyl)-3,5-dihydroxybenzamide
CID 104938981
[4-fluoro-3-[(4-fluoro-3-methylbenzoyl)amino]phenyl]carbamic acid
CID 137353520
N-(4-fluoro-3-methylphenyl)pyridine-4-carboxamide;hydrochloride
CID 110776367
3-[2-[3-(cyanomethyl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-1,1-difluoro-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
CID 139302367
4-chloro-3-[2-(3,6-dihydro-2H-pyridin-1-yl)-1,1-difluoro-2-oxoethyl]-N-(4-fluoro-3-methylphenyl)benzamide
CID 138688547

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid (CID 138688572) is 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid is Cc1cc(NC(=O)c2ccc([C@@H](O)CO)c(C(F)(F)C(=O)O)c2)ccc1F.
What is the InChIKey of 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid?
The InChIKey is XGPLKZCZPKMJMY-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-9-6-11(3-5-14(9)19)22-16(25)10-2-4-12(15(24)8-23)13(7-10)18(20,21)17(26)27/h2-7,15,23-24H,8H2,1H3,(H,22,25)(H,26,27)/t15-/m0/s1.
What are the key properties of 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid?
2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid has a molecular weight of 383.32 g/mol, XLogP of 2.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1,2-dihydroxyethyl]-5-[(4-fluoro-3-methylphenyl)carbamoyl]phenyl]-2,2-difluoroacetic acid is sourced from PubChem (CID 138688572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).