5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C21H27F3NO3P — CID 70042661

IUPAC5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C(P(C(C)C)C(C)C)=C(C)N1
InChIInChI=1S/C21H27F3NO3P/c1-11(2)29(12(3)4)19-14(6)25-13(5)17(20(26)27)18(19)15-8-7-9-16(10-15)28-21(22,23)24/h7-12,18,25H,1-6H3,(H,26,27)
InChIKeyADJRVDSNPXXTAF-UHFFFAOYSA-N
MW429.42 g/mol
LogP6.16
Rot. Bonds6

About 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70042661) has the molecular formula C21H27F3NO3P and a molecular weight of 429.42 g/mol. Its IUPAC name is 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70042661
Molecular FormulaC21H27F3NO3P
Molecular Weight429.42 g/mol
Exact Mass429.17
IUPAC Name5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C(P(C(C)C)C(C)C)=C(C)N1
InChIInChI=1S/C21H27F3NO3P/c1-11(2)29(12(3)4)19-14(6)25-13(5)17(20(26)27)18(19)15-8-7-9-16(10-15)28-21(22,23)24/h7-12,18,25H,1-6H3,(H,26,27)
InChIKeyADJRVDSNPXXTAF-UHFFFAOYSA-N
XLogP6.16
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.42
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70042661) is 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(OC(F)(F)F)c2)C(P(C(C)C)C(C)C)=C(C)N1.
What is the InChIKey of 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is ADJRVDSNPXXTAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3NO3P/c1-11(2)29(12(3)4)19-14(6)25-13(5)17(20(26)27)18(19)15-8-7-9-16(10-15)28-21(22,23)24/h7-12,18,25H,1-6H3,(H,26,27).
What are the key properties of 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 429.42 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-di(propan-2-yl)phosphanyl-2,6-dimethyl-4-[3-(trifluoromethoxy)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70042661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).