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

C32H33FN2O5 — CID 162516438

IUPAC1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
SMILESCc1c(Cc2ccc(-c3ccc(F)cc3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIInChI=1S/C32H33FN2O5/c1-20-28-11-10-27(39-19-26(36)18-35-14-12-24(13-15-35)31(34)37)17-30(28)40-32(38)29(20)16-21-2-4-22(5-3-21)23-6-8-25(33)9-7-23/h2-11,17,24,26,36H,12-16,18-19H2,1H3,(H2,34,37)
InChIKeyJMPUZXRQUXOGNK-UHFFFAOYSA-N
MW544.62 g/mol
LogP4.44
Rot. Bonds9

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

1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide (PubChem CID 162516438) has the molecular formula C32H33FN2O5 and a molecular weight of 544.62 g/mol. Its IUPAC name is 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
PubChem CID162516438
Molecular FormulaC32H33FN2O5
Molecular Weight544.62 g/mol
Exact Mass544.24
IUPAC Name1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
SMILESCc1c(Cc2ccc(-c3ccc(F)cc3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIInChI=1S/C32H33FN2O5/c1-20-28-11-10-27(39-19-26(36)18-35-14-12-24(13-15-35)31(34)37)17-30(28)40-32(38)29(20)16-21-2-4-22(5-3-21)23-6-8-25(33)9-7-23/h2-11,17,24,26,36H,12-16,18-19H2,1H3,(H2,34,37)
InChIKeyJMPUZXRQUXOGNK-UHFFFAOYSA-N
XLogP4.44
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[3-[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516456
1-[3-[3-[[4-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516398
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
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421
3-(4-fluorophenyl)-7-[(2S)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-2-methylchromen-4-one
CID 2356361
1-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
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-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide (CID 162516438) is 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide is Cc1c(Cc2ccc(-c3ccc(F)cc3)cc2)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12.
What is the InChIKey of 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
The InChIKey is JMPUZXRQUXOGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33FN2O5/c1-20-28-11-10-27(39-19-26(36)18-35-14-12-24(13-15-35)31(34)37)17-30(28)40-32(38)29(20)16-21-2-4-22(5-3-21)23-6-8-25(33)9-7-23/h2-11,17,24,26,36H,12-16,18-19H2,1H3,(H2,34,37).
What are the key properties of 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide?
1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide has a molecular weight of 544.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[[4-(4-fluorophenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide is sourced from PubChem (CID 162516438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).