N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide

C38H49FN2O6 — CID 150535851

IUPACN-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide
SMILESCOCCCN(C(=O)C1(C)CC1)C1CCC(Oc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1
InChIInChI=1S/C38H49FN2O6/c1-24-19-27(39)20-25(2)35(24)47-32-14-9-26(37(3,4)44)21-30(32)31-23-40(6)34(42)22-33(31)46-29-12-10-28(11-13-29)41(17-8-18-45-7)36(43)38(5)15-16-38/h9,14,19-23,28-29,44H,8,10-13,15-18H2,1-7H3
InChIKeyIEVDLECEYPGDCN-UHFFFAOYSA-N
MW648.82 g/mol
LogP7.18
Rot. Bonds12

About N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide

N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide (PubChem CID 150535851) has the molecular formula C38H49FN2O6 and a molecular weight of 648.82 g/mol. Its IUPAC name is N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide
PubChem CID150535851
Molecular FormulaC38H49FN2O6
Molecular Weight648.82 g/mol
Exact Mass648.36
IUPAC NameN-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide
SMILESCOCCCN(C(=O)C1(C)CC1)C1CCC(Oc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1
InChIInChI=1S/C38H49FN2O6/c1-24-19-27(39)20-25(2)35(24)47-32-14-9-26(37(3,4)44)21-30(32)31-23-40(6)34(42)22-33(31)46-29-12-10-28(11-13-29)41(17-8-18-45-7)36(43)38(5)15-16-38/h9,14,19-23,28-29,44H,8,10-13,15-18H2,1-7H3
InChIKeyIEVDLECEYPGDCN-UHFFFAOYSA-N
XLogP7.18
TPSA90.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 57.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide (CID 150535851) is N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide is COCCCN(C(=O)C1(C)CC1)C1CCC(Oc2cc(=O)n(C)cc2-c2cc(C(C)(C)O)ccc2Oc2c(C)cc(F)cc2C)CC1.
What is the InChIKey of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is IEVDLECEYPGDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49FN2O6/c1-24-19-27(39)20-25(2)35(24)47-32-14-9-26(37(3,4)44)21-30(32)31-23-40(6)34(42)22-33(31)46-29-12-10-28(11-13-29)41(17-8-18-45-7)36(43)38(5)15-16-38/h9,14,19-23,28-29,44H,8,10-13,15-18H2,1-7H3.
What are the key properties of N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide?
N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 648.82 g/mol, XLogP of 7.18, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-[2-(4-fluoro-2,6-dimethylphenoxy)-5-(2-hydroxypropan-2-yl)phenyl]-1-methyl-2-oxo-4-pyridinyl]oxy]cyclohexyl]-N-(3-methoxypropyl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 150535851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).