methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

C34H28ClF3N2O6 — CID 162724956

IUPACmethyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2F)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C34H28ClF3N2O6/c1-34(24-8-7-20(35)15-27(24)38)45-30-5-3-4-22(32(30)46-34)23-16-25(36)19(12-26(23)37)14-31(41)40-28-9-6-18(33(42)43-2)13-29(28)39-17-21-10-11-44-21/h3-9,12-13,15-16,21,39H,10-11,14,17H2,1-2H3,(H,40,41)/t21-,34?/m0/s1
InChIKeyVRPOMRBCCVRFSL-WABSOPGISA-N
MW653.05 g/mol
LogP7.24
Rot. Bonds9

About methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate

methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (PubChem CID 162724956) has the molecular formula C34H28ClF3N2O6 and a molecular weight of 653.05 g/mol. Its IUPAC name is methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
PubChem CID162724956
Molecular FormulaC34H28ClF3N2O6
Molecular Weight653.05 g/mol
Exact Mass652.16
IUPAC Namemethyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2F)c(NC[C@@H]2CCO2)c1
InChIInChI=1S/C34H28ClF3N2O6/c1-34(24-8-7-20(35)15-27(24)38)45-30-5-3-4-22(32(30)46-34)23-16-25(36)19(12-26(23)37)14-31(41)40-28-9-6-18(33(42)43-2)13-29(28)39-17-21-10-11-44-21/h3-9,12-13,15-16,21,39H,10-11,14,17H2,1-2H3,(H,40,41)/t21-,34?/m0/s1
InChIKeyVRPOMRBCCVRFSL-WABSOPGISA-N
XLogP7.24
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.05
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate 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

methyl 4-[[2-[5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-2-yl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 164520179
methyl 4-[[2-[4-[3-[(4-chloro-2-fluorophenyl)methoxy]-1,2-thiazol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 162724928
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
2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 167633615
methyl 2-[[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2-fluorophenyl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylate
CID 167137503
methyl 4-[[2-(12-chloro-7,18-dioxa-24-azatetracyclo[17.3.1.12,6.09,14]tetracosa-1(23),2(24),3,5,9(14),10,12,19,21-nonaen-20-yl)acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 166136551
1-[2-[[4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,6-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone;1-[2-[[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]ethanone
CID 167670217
methyl 4-[[(2S)-2-bromobutanoyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate
CID 169080766
methyl 4-amino-3-(oxetan-2-ylmethylamino)benzoate
CID 135141200
methyl 2-[[(1R,6S)-5-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-diazabicyclo[4.2.0]octan-2-yl]methyl]-7-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylate
CID 175872296
2-[2-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]pyrimidin-5-yl]acetic acid
CID 166020837
2-(4-chloro-2-fluorophenyl)-4-fluoro-2-methyl-1,3-benzodioxole
CID 169090437

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The IUPAC name of methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate (CID 162724956) is methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is COC(=O)c1ccc(NC(=O)Cc2cc(F)c(-c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)cc2F)c(NC[C@@H]2CCO2)c1.
What is the InChIKey of methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
The InChIKey is VRPOMRBCCVRFSL-WABSOPGISA-N. The full InChI is InChI=1S/C34H28ClF3N2O6/c1-34(24-8-7-20(35)15-27(24)38)45-30-5-3-4-22(32(30)46-34)23-16-25(36)19(12-26(23)37)14-31(41)40-28-9-6-18(33(42)43-2)13-29(28)39-17-21-10-11-44-21/h3-9,12-13,15-16,21,39H,10-11,14,17H2,1-2H3,(H,40,41)/t21-,34?/m0/s1.
What are the key properties of methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate?
methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate has a molecular weight of 653.05 g/mol, XLogP of 7.24, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-[2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,5-difluorophenyl]acetyl]amino]-3-[[(2S)-oxetan-2-yl]methylamino]benzoate is sourced from PubChem (CID 162724956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).