1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide

C33H33FN2O6 — CID 162516398

IUPAC1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
SMILESCc1c(Cc2ccc(-c3ccc(C=O)c(F)c3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIInChI=1S/C33H33FN2O6/c1-20-28-9-8-27(41-19-26(38)17-36-12-10-23(11-13-36)32(35)39)16-31(28)42-33(40)29(20)14-21-2-4-22(5-3-21)24-6-7-25(18-37)30(34)15-24/h2-9,15-16,18,23,26,38H,10-14,17,19H2,1H3,(H2,35,39)
InChIKeyJQPVHUSICQNXDD-UHFFFAOYSA-N
MW572.63 g/mol
LogP4.25
Rot. Bonds10

About 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide

1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide (PubChem CID 162516398) has the molecular formula C33H33FN2O6 and a molecular weight of 572.63 g/mol. Its IUPAC name is 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
PubChem CID162516398
Molecular FormulaC33H33FN2O6
Molecular Weight572.63 g/mol
Exact Mass572.23
IUPAC Name1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
SMILESCc1c(Cc2ccc(-c3ccc(C=O)c(F)c3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIInChI=1S/C33H33FN2O6/c1-20-28-9-8-27(41-19-26(38)17-36-12-10-23(11-13-36)32(35)39)16-31(28)42-33(40)29(20)14-21-2-4-22(5-3-21)24-6-7-25(18-37)30(34)15-24/h2-9,15-16,18,23,26,38H,10-14,17,19H2,1H3,(H2,35,39)
InChIKeyJQPVHUSICQNXDD-UHFFFAOYSA-N
XLogP4.25
TPSA123.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.63
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516438
1-[3-[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516456
1-[3-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 45133659
1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide
CID 162516419
1-[3-(3-benzyl-2-oxo-4-phenylchromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516428
7-[3-(4-acetylpiperazin-1-yl)-2-hydroxypropoxy]-3-benzyl-4-methylchromen-2-one
CID 45133661
1-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperidine-4-carboxamide
CID 2520625
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methylchromen-4-one
CID 2356361
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
CID 51703484

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide (CID 162516398) is 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide is Cc1c(Cc2ccc(-c3ccc(C=O)c(F)c3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12.
What is the InChIKey of 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The InChIKey is JQPVHUSICQNXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN2O6/c1-20-28-9-8-27(41-19-26(38)17-36-12-10-23(11-13-36)32(35)39)16-31(28)42-33(40)29(20)14-21-2-4-22(5-3-21)24-6-7-25(18-37)30(34)15-24/h2-9,15-16,18,23,26,38H,10-14,17,19H2,1H3,(H2,35,39).
What are the key properties of 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide has a molecular weight of 572.63 g/mol, XLogP of 4.25, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide is sourced from PubChem (CID 162516398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).