5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid

C22H23ClF2N2O5 — CID 86658668

IUPAC5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)O)c2)c1
InChIInChI=1S/C22H23ClF2N2O5/c1-22(2,3)21(31)26-10-12-4-6-16(23)14(8-12)19(28)27-13-5-7-17(32-11-18(24)25)15(9-13)20(29)30/h4-9,18H,10-11H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyXIRRISFGIURGAQ-UHFFFAOYSA-N
MW468.88 g/mol
LogP4.60
Rot. Bonds8

About 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid

5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid (PubChem CID 86658668) has the molecular formula C22H23ClF2N2O5 and a molecular weight of 468.88 g/mol. Its IUPAC name is 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid.

Molecular Properties

Compound Name5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
PubChem CID86658668
Molecular FormulaC22H23ClF2N2O5
Molecular Weight468.88 g/mol
Exact Mass468.13
IUPAC Name5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid
SMILESCC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)O)c2)c1
InChIInChI=1S/C22H23ClF2N2O5/c1-22(2,3)21(31)26-10-12-4-6-16(23)14(8-12)19(28)27-13-5-7-17(32-11-18(24)25)15(9-13)20(29)30/h4-9,18H,10-11H2,1-3H3,(H,26,31)(H,27,28)(H,29,30)
InChIKeyXIRRISFGIURGAQ-UHFFFAOYSA-N
XLogP4.60
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.88
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[3-(cyclohexylcarbamoyl)-4-(2,2-difluoroethoxy)phenyl]-5-[(2,2-dimethylpropanoylamino)methyl]benzamide
CID 88958695
CID 88958750
CID 88958750
CID 88958699
CID 88958699
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)pyridine-3-carboxamide
CID 86658672
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896828
2-chloro-N-[4-(2,2-difluoroethoxy)-3-[(4-methylphenyl)carbamoyl]phenyl]-5-[[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]methyl]benzamide
CID 88958667
2-chloro-N-[3-[(6-chloro-1-benzothiophen-2-yl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 123385527
2-chloro-N-[4-(2,2-difluoroethoxy)-3-(oxan-3-ylmethylcarbamoyl)phenyl]-5-[[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]methyl]benzamide
CID 88896909
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2,5-dimethyl-1,3-thiazole-4-carboxamide
CID 52918855
N-(4-bromophenyl)-5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-methylbenzamide
CID 52920324
N-[[3-[[3-[(4-bromophenyl)carbamoyl]-4-(2,2-difluoroethoxy)phenyl]carbamoyl]-4-chlorophenyl]methyl]-2-methyloxolane-2-carboxamide
CID 52919349
N-(4-bromophenyl)-2-[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]anilino]-6-(2,2-difluoroethoxy)-1-(2,2-difluoroethyl)benzimidazole-5-carboxamide
CID 59529815

Frequently Asked Questions

What is the IUPAC name of 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid?
The IUPAC name of 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid (CID 86658668) is 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid.
What is the SMILES notation for 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid?
The canonical SMILES for 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid is CC(C)(C)C(=O)NCc1ccc(Cl)c(C(=O)Nc2ccc(OCC(F)F)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid?
The InChIKey is XIRRISFGIURGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N2O5/c1-22(2,3)21(31)26-10-12-4-6-16(23)14(8-12)19(28)27-13-5-7-17(32-11-18(24)25)15(9-13)20(29)30/h4-9,18H,10-11H2,1-3H3,(H,26,31)(H,27,28)(H,29,30).
What are the key properties of 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid?
5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid has a molecular weight of 468.88 g/mol, XLogP of 4.60, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-chloro-5-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]-2-(2,2-difluoroethoxy)benzoic acid is sourced from PubChem (CID 86658668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).