butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)

C42H42F6N6O8 — CID 46927777

IUPACbutanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)
SMILESCN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/2C19H18F3N3O2.C4H6O4/c2*1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2*2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8)
InChIKeyMSOIHUHNGPOCTH-UHFFFAOYSA-N
MW872.82 g/mol
LogP6.49
Rot. Bonds11

About butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)

butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide) (PubChem CID 46927777) has the molecular formula C42H42F6N6O8 and a molecular weight of 872.82 g/mol. Its IUPAC name is butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide).

Molecular Properties

Compound Namebutanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)
PubChem CID46927777
Molecular FormulaC42H42F6N6O8
Molecular Weight872.82 g/mol
Exact Mass872.30
IUPAC Namebutanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)
SMILESCN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O
InChIInChI=1S/2C19H18F3N3O2.C4H6O4/c2*1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2*2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8)
InChIKeyMSOIHUHNGPOCTH-UHFFFAOYSA-N
XLogP6.49
TPSA199.20 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.82
LogP ≤ 56.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)?
The IUPAC name of butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide) (CID 46927777) is butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide).
What is the SMILES notation for butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)?
The canonical SMILES for butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide) is CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.CN1CCC(C(=O)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)?
The InChIKey is MSOIHUHNGPOCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H18F3N3O2.C4H6O4/c2*1-25-7-5-11(6-8-25)18(26)15-3-2-4-16(23-15)24-19(27)17-13(21)9-12(20)10-14(17)22;5-3(6)1-2-4(7)8/h2*2-4,9-11H,5-8H2,1H3,(H,23,24,27);1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide)?
butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide) has a molecular weight of 872.82 g/mol, XLogP of 6.49, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;bis(2,4,6-trifluoro-N-[6-(1-methylpiperidine-4-carbonyl)-2-pyridinyl]benzamide) is sourced from PubChem (CID 46927777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).