1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide

C27H29F3N2O5 — CID 162516419

IUPAC1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide
SMILESCc1c(Cc2ccccc2C(F)(F)F)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIInChI=1S/C27H29F3N2O5/c1-16-21-7-6-20(36-15-19(33)14-32-10-8-17(9-11-32)25(31)34)13-24(21)37-26(35)22(16)12-18-4-2-3-5-23(18)27(28,29)30/h2-7,13,17,19,33H,8-12,14-15H2,1H3,(H2,31,34)
InChIKeyUYULVKVGOQYIRT-UHFFFAOYSA-N
MW518.53 g/mol
LogP3.65
Rot. Bonds8

About 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide

1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide (PubChem CID 162516419) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide
PubChem CID162516419
Molecular FormulaC27H29F3N2O5
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide
SMILESCc1c(Cc2ccccc2C(F)(F)F)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12
InChIInChI=1S/C27H29F3N2O5/c1-16-21-7-6-20(36-15-19(33)14-32-10-8-17(9-11-32)25(31)34)13-24(21)37-26(35)22(16)12-18-4-2-3-5-23(18)27(28,29)30/h2-7,13,17,19,33H,8-12,14-15H2,1H3,(H2,31,34)
InChIKeyUYULVKVGOQYIRT-UHFFFAOYSA-N
XLogP3.65
TPSA106.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.53
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 45133659
1-[3-[3-[(4-fluorophenyl)methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516456
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-(3-fluoro-4-formylphenyl)phenyl]methyl]-4-methyl-2-oxochromen-7-yl]oxy-2-hydroxypropyl]piperidine-4-carboxamide
CID 162516398
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-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926883
1-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperidine-4-carboxamide
CID 2520625
1-[2-hydroxy-3-[4-(2-phenylpropan-2-yl)phenoxy]propyl]piperidine-4-carboxamide
CID 3519556
7-[(2R)-2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propoxy]-3,4-dimethylchromen-2-one
CID 51703484
1-[(2S)-3-(4-acetylphenoxy)-2-hydroxypropyl]piperidine-4-carboxamide
CID 6926891
ethyl 1-[(2S)-2-hydroxy-3-[3-(4-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxypropyl]piperidine-4-carboxylate
CID 40948421

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide (CID 162516419) is 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide is Cc1c(Cc2ccccc2C(F)(F)F)c(=O)oc2cc(OCC(O)CN3CCC(C(N)=O)CC3)ccc12.
What is the InChIKey of 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide?
The InChIKey is UYULVKVGOQYIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-16-21-7-6-20(36-15-19(33)14-32-10-8-17(9-11-32)25(31)34)13-24(21)37-26(35)22(16)12-18-4-2-3-5-23(18)27(28,29)30/h2-7,13,17,19,33H,8-12,14-15H2,1H3,(H2,31,34).
What are the key properties of 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide?
1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide has a molecular weight of 518.53 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4-methyl-2-oxo-3-[[2-(trifluoromethyl)phenyl]methyl]chromen-7-yl]oxypropyl]piperidine-4-carboxamide is sourced from PubChem (CID 162516419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).