3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C27H30ClF4N3O5 — CID 70040817

IUPAC3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2cc(C)[nH]n2)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C27H30ClF4N3O5/c1-14-13-19(35-34-14)39-11-7-5-6-8-12-40-26(37)21-16(3)33-15(2)20(25(36)38-4)23(21)22-18(29)10-9-17(28)24(22)27(30,31)32/h9-10,13,23,33H,5-8,11-12H2,1-4H3,(H,34,35)
InChIKeyXHTNFQUMYRXKLV-UHFFFAOYSA-N
MW588.00 g/mol
LogP6.12
Rot. Bonds11

About 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 70040817) has the molecular formula C27H30ClF4N3O5 and a molecular weight of 588.00 g/mol. Its IUPAC name is 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID70040817
Molecular FormulaC27H30ClF4N3O5
Molecular Weight588.00 g/mol
Exact Mass587.18
IUPAC Name3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2cc(C)[nH]n2)C1c1c(F)ccc(Cl)c1C(F)(F)F
InChIInChI=1S/C27H30ClF4N3O5/c1-14-13-19(35-34-14)39-11-7-5-6-8-12-40-26(37)21-16(3)33-15(2)20(25(36)38-4)23(21)22-18(29)10-9-17(28)24(22)27(30,31)32/h9-10,13,23,33H,5-8,11-12H2,1-4H3,(H,34,35)
InChIKeyXHTNFQUMYRXKLV-UHFFFAOYSA-N
XLogP6.12
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.00
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 70040817) is 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCCOc2cc(C)[nH]n2)C1c1c(F)ccc(Cl)c1C(F)(F)F.
What is the InChIKey of 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XHTNFQUMYRXKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF4N3O5/c1-14-13-19(35-34-14)39-11-7-5-6-8-12-40-26(37)21-16(3)33-15(2)20(25(36)38-4)23(21)22-18(29)10-9-17(28)24(22)27(30,31)32/h9-10,13,23,33H,5-8,11-12H2,1-4H3,(H,34,35).
What are the key properties of 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 588.00 g/mol, XLogP of 6.12, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-methyl 5-O-[6-[(5-methyl-1H-pyrazol-3-yl)oxy]hexyl] 4-[3-chloro-6-fluoro-2-(trifluoromethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 70040817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).