dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate

C32H23F2N3O4 — CID 71110110

IUPACdimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1N(c1cccc(-c2ccc(F)cc2)n1)c1cccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C32H23F2N3O4/c1-40-31(38)24-6-3-7-25(32(39)41-2)30(24)37(28-10-4-8-26(35-28)20-12-16-22(33)17-13-20)29-11-5-9-27(36-29)21-14-18-23(34)19-15-21/h3-19H,1-2H3
InChIKeySNIVIOYHJMBAFW-UHFFFAOYSA-N
MW551.55 g/mol
LogP7.13
Rot. Bonds7

About dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate

dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate (PubChem CID 71110110) has the molecular formula C32H23F2N3O4 and a molecular weight of 551.55 g/mol. Its IUPAC name is dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate
PubChem CID71110110
Molecular FormulaC32H23F2N3O4
Molecular Weight551.55 g/mol
Exact Mass551.17
IUPAC Namedimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)OC)c1N(c1cccc(-c2ccc(F)cc2)n1)c1cccc(-c2ccc(F)cc2)n1
InChIInChI=1S/C32H23F2N3O4/c1-40-31(38)24-6-3-7-25(32(39)41-2)30(24)37(28-10-4-8-26(35-28)20-12-16-22(33)17-13-20)29-11-5-9-27(36-29)21-14-18-23(34)19-15-21/h3-19H,1-2H3
InChIKeySNIVIOYHJMBAFW-UHFFFAOYSA-N
XLogP7.13
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.55
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate (CID 71110110) is dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)OC)c1N(c1cccc(-c2ccc(F)cc2)n1)c1cccc(-c2ccc(F)cc2)n1.
What is the InChIKey of dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is SNIVIOYHJMBAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23F2N3O4/c1-40-31(38)24-6-3-7-25(32(39)41-2)30(24)37(28-10-4-8-26(35-28)20-12-16-22(33)17-13-20)29-11-5-9-27(36-29)21-14-18-23(34)19-15-21/h3-19H,1-2H3.
What are the key properties of dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate?
dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 551.55 g/mol, XLogP of 7.13, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[bis[6-(4-fluorophenyl)-2-pyridinyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 71110110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).