2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline

C30H31F3N2O7 — CID 70531043

IUPAC2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline
SMILESFc1ccc(OC2=CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C26H25F3N2O.C4H6O6/c27-20-2-8-23(9-3-20)31(24-10-4-21(28)5-11-24)17-1-16-30-18-14-26(15-19-30)32-25-12-6-22(29)7-13-25;5-1(3(7)8)2(6)4(9)10/h2-14H,1,15-19H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZTQHNVUMMLIMMH-UHFFFAOYSA-N
MW588.58 g/mol
LogP4.18
Rot. Bonds11

About 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline

2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline (PubChem CID 70531043) has the molecular formula C30H31F3N2O7 and a molecular weight of 588.58 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline
PubChem CID70531043
Molecular FormulaC30H31F3N2O7
Molecular Weight588.58 g/mol
Exact Mass588.21
IUPAC Name2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline
SMILESFc1ccc(OC2=CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C26H25F3N2O.C4H6O6/c27-20-2-8-23(9-3-20)31(24-10-4-21(28)5-11-24)17-1-16-30-18-14-26(15-19-30)32-25-12-6-22(29)7-13-25;5-1(3(7)8)2(6)4(9)10/h2-14H,1,15-19H2;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyZTQHNVUMMLIMMH-UHFFFAOYSA-N
XLogP4.18
TPSA130.77 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.58
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline?
The IUPAC name of 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline (CID 70531043) is 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline is Fc1ccc(OC2=CCN(CCCN(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline?
The InChIKey is ZTQHNVUMMLIMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O.C4H6O6/c27-20-2-8-23(9-3-20)31(24-10-4-21(28)5-11-24)17-1-16-30-18-14-26(15-19-30)32-25-12-6-22(29)7-13-25;5-1(3(7)8)2(6)4(9)10/h2-14H,1,15-19H2;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline?
2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline has a molecular weight of 588.58 g/mol, XLogP of 4.18, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;4-fluoro-N-[3-[4-(4-fluorophenoxy)-3,6-dihydro-2H-pyridin-1-yl]propyl]-N-(4-fluorophenyl)aniline is sourced from PubChem (CID 70531043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).