3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide

C33H31FN4O3 — CID 59614450

IUPAC3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide
SMILESCC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCC4=NNC(=O)C4c4ccccc4)c4ccccc34)c2)CC1
InChIInChI=1S/C33H31FN4O3/c1-21-13-15-38(16-14-21)25-18-23(17-24(34)19-25)32(39)35-28-11-12-30(27-10-6-5-9-26(27)28)41-20-29-31(33(40)37-36-29)22-7-3-2-4-8-22/h2-12,17-19,21,31H,13-16,20H2,1H3,(H,35,39)(H,37,40)
InChIKeyBPJMPRLOLMWSPL-UHFFFAOYSA-N
MW550.63 g/mol
LogP6.12
Rot. Bonds7

About 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide

3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide (PubChem CID 59614450) has the molecular formula C33H31FN4O3 and a molecular weight of 550.63 g/mol. Its IUPAC name is 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide.

Molecular Properties

Compound Name3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide
PubChem CID59614450
Molecular FormulaC33H31FN4O3
Molecular Weight550.63 g/mol
Exact Mass550.24
IUPAC Name3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide
SMILESCC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCC4=NNC(=O)C4c4ccccc4)c4ccccc34)c2)CC1
InChIInChI=1S/C33H31FN4O3/c1-21-13-15-38(16-14-21)25-18-23(17-24(34)19-25)32(39)35-28-11-12-30(27-10-6-5-9-26(27)28)41-20-29-31(33(40)37-36-29)22-7-3-2-4-8-22/h2-12,17-19,21,31H,13-16,20H2,1H3,(H,35,39)(H,37,40)
InChIKeyBPJMPRLOLMWSPL-UHFFFAOYSA-N
XLogP6.12
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.63
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide?
The IUPAC name of 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide (CID 59614450) is 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide.
What is the SMILES notation for 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide?
The canonical SMILES for 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide is CC1CCN(c2cc(F)cc(C(=O)Nc3ccc(OCC4=NNC(=O)C4c4ccccc4)c4ccccc34)c2)CC1.
What is the InChIKey of 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide?
The InChIKey is BPJMPRLOLMWSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN4O3/c1-21-13-15-38(16-14-21)25-18-23(17-24(34)19-25)32(39)35-28-11-12-30(27-10-6-5-9-26(27)28)41-20-29-31(33(40)37-36-29)22-7-3-2-4-8-22/h2-12,17-19,21,31H,13-16,20H2,1H3,(H,35,39)(H,37,40).
What are the key properties of 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide?
3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide has a molecular weight of 550.63 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-(4-methylpiperidin-1-yl)-N-[4-[(5-oxo-4-phenyl-1,4-dihydropyrazol-3-yl)methoxy]naphthalen-1-yl]benzamide is sourced from PubChem (CID 59614450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).