methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate

C20H18F2N2O5 — CID 130277935

IUPACmethyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C2CC2)c1
InChIInChI=1S/C20H18F2N2O5/c1-27-19(26)12-7-8-14(15(9-12)24-18(25)11-5-6-11)23-10-13-3-2-4-16-17(13)29-20(21,22)28-16/h2-4,7-9,11,23H,5-6,10H2,1H3,(H,24,25)
InChIKeyRCTNKUPNPLKVFQ-UHFFFAOYSA-N
MW404.37 g/mol
LogP3.76
Rot. Bonds6

About methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate

methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate (PubChem CID 130277935) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
PubChem CID130277935
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Namemethyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate
SMILESCOC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C2CC2)c1
InChIInChI=1S/C20H18F2N2O5/c1-27-19(26)12-7-8-14(15(9-12)24-18(25)11-5-6-11)23-10-13-3-2-4-16-17(13)29-20(21,22)28-16/h2-4,7-9,11,23H,5-6,10H2,1H3,(H,24,25)
InChIKeyRCTNKUPNPLKVFQ-UHFFFAOYSA-N
XLogP3.76
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 141462644
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CID 890321
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CID 6464202
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CID 6501492
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CID 16277730
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CID 22427173
CID 22427173
CID 177654215
CID 177654215

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The IUPAC name of methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate (CID 130277935) is methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate.
What is the SMILES notation for methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The canonical SMILES for methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate is COC(=O)c1ccc(NCc2cccc3c2OC(F)(F)O3)c(NC(=O)C2CC2)c1.
What is the InChIKey of methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
The InChIKey is RCTNKUPNPLKVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-27-19(26)12-7-8-14(15(9-12)24-18(25)11-5-6-11)23-10-13-3-2-4-16-17(13)29-20(21,22)28-16/h2-4,7-9,11,23H,5-6,10H2,1H3,(H,24,25).
What are the key properties of methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate?
methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate has a molecular weight of 404.37 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropanecarbonylamino)-4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methylamino]benzoate is sourced from PubChem (CID 130277935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).