4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid

C35H32ClFN2O6 — CID 171472696

IUPAC4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
SMILESCc1c(C(=O)O)ccc(NC(=O)Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2)c1NC[C@@H]1CCCO1
InChIInChI=1S/C35H32ClFN2O6/c1-20-25(34(41)42)13-15-29(32(20)38-19-24-5-4-16-43-24)39-31(40)17-21-8-10-22(11-9-21)26-6-3-7-30-33(26)45-35(2,44-30)27-14-12-23(36)18-28(27)37/h3,6-15,18,24,38H,4-5,16-17,19H2,1-2H3,(H,39,40)(H,41,42)/t24-,35?/m0/s1
InChIKeyZIJGDBFBMQPLTF-FRIBFZOTSA-N
MW631.10 g/mol
LogP7.57
Rot. Bonds9

About 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid

4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid (PubChem CID 171472696) has the molecular formula C35H32ClFN2O6 and a molecular weight of 631.10 g/mol. Its IUPAC name is 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
PubChem CID171472696
Molecular FormulaC35H32ClFN2O6
Molecular Weight631.10 g/mol
Exact Mass630.19
IUPAC Name4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid
SMILESCc1c(C(=O)O)ccc(NC(=O)Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2)c1NC[C@@H]1CCCO1
InChIInChI=1S/C35H32ClFN2O6/c1-20-25(34(41)42)13-15-29(32(20)38-19-24-5-4-16-43-24)39-31(40)17-21-8-10-22(11-9-21)26-6-3-7-30-33(26)45-35(2,44-30)27-14-12-23(36)18-28(27)37/h3,6-15,18,24,38H,4-5,16-17,19H2,1-2H3,(H,39,40)(H,41,42)/t24-,35?/m0/s1
InChIKeyZIJGDBFBMQPLTF-FRIBFZOTSA-N
XLogP7.57
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The IUPAC name of 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid (CID 171472696) is 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The canonical SMILES for 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid is Cc1c(C(=O)O)ccc(NC(=O)Cc2ccc(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2)c1NC[C@@H]1CCCO1.
What is the InChIKey of 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
The InChIKey is ZIJGDBFBMQPLTF-FRIBFZOTSA-N. The full InChI is InChI=1S/C35H32ClFN2O6/c1-20-25(34(41)42)13-15-29(32(20)38-19-24-5-4-16-43-24)39-31(40)17-21-8-10-22(11-9-21)26-6-3-7-30-33(26)45-35(2,44-30)27-14-12-23(36)18-28(27)37/h3,6-15,18,24,38H,4-5,16-17,19H2,1-2H3,(H,39,40)(H,41,42)/t24-,35?/m0/s1.
What are the key properties of 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid?
4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid has a molecular weight of 631.10 g/mol, XLogP of 7.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]phenyl]acetyl]amino]-2-methyl-3-[[(2S)-oxolan-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 171472696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).