4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen

C25H20F3NO5 — CID 159529583

IUPAC4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(C(=O)O)c(F)c1.[H][H]
InChIInChI=1S/C25H18F3NO5.H2/c1-13-2-5-16(12-18(13)14-3-6-17(22(30)31)19(26)10-14)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20;/h2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31);1H
InChIKeyMCUYWCXKFIGCIZ-UHFFFAOYSA-N
MW471.43 g/mol
LogP5.74
Rot. Bonds5

About 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen

4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen (PubChem CID 159529583) has the molecular formula C25H20F3NO5 and a molecular weight of 471.43 g/mol. Its IUPAC name is 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen.

Molecular Properties

Compound Name4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
PubChem CID159529583
Molecular FormulaC25H20F3NO5
Molecular Weight471.43 g/mol
Exact Mass471.13
IUPAC Name4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen
SMILESCc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(C(=O)O)c(F)c1.[H][H]
InChIInChI=1S/C25H18F3NO5.H2/c1-13-2-5-16(12-18(13)14-3-6-17(22(30)31)19(26)10-14)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20;/h2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31);1H
InChIKeyMCUYWCXKFIGCIZ-UHFFFAOYSA-N
XLogP5.74
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.43
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen 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

4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-3-methylbenzoic acid
CID 59206759
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(1H-indol-5-yl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206227
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[4-methyl-3-(3-oxo-1H-2-benzofuran-5-yl)phenyl]cyclopropane-1-carboxamide
CID 25134323
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[3-(4-ethoxyphenyl)-4-methylphenyl]cyclopropane-1-carboxamide
CID 59206955
N-[3-(4-acetamido-3-fluorophenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 157165514
3-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-4-methoxybenzoic acid
CID 59206871
4-[6-[2-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-oxoethyl]-3-methyl-2-pyridinyl]-2-fluorobenzoic acid
CID 58347406
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[6-[4-(hydroxymethyl)phenyl]-5-methyl-2-pyridinyl]cyclopropane-1-carboxamide;molecular hydrogen
CID 159850278
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-3-methylbenzoic acid;molecular hydrogen
CID 159888408
4-[6-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3-methyl-2-pyridinyl]-2-methoxybenzoic acid
CID 59166022
5-[5-[[1-(1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]benzene-1,3-dicarboxylic acid;molecular hydrogen
CID 161430344
N-[3-(3-amino-4-methylphenyl)-4-methylphenyl]-1-(1,3-benzodioxol-5-yl)cyclopropane-1-carboxamide;molecular hydrogen
CID 159139992

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
The IUPAC name of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen (CID 159529583) is 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen.
What is the SMILES notation for 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
The canonical SMILES for 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen is Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)cc1-c1ccc(C(=O)O)c(F)c1.[H][H].
What is the InChIKey of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
The InChIKey is MCUYWCXKFIGCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO5.H2/c1-13-2-5-16(12-18(13)14-3-6-17(22(30)31)19(26)10-14)29-23(32)24(8-9-24)15-4-7-20-21(11-15)34-25(27,28)33-20;/h2-7,10-12H,8-9H2,1H3,(H,29,32)(H,30,31);1H.
What are the key properties of 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen?
4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen has a molecular weight of 471.43 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-2-methylphenyl]-2-fluorobenzoic acid;molecular hydrogen is sourced from PubChem (CID 159529583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).