2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C29H32F3N2O5P — CID 14884639

IUPAC2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCc1nc(C)c(P2(=O)OCCC(C)O2)c(-c2ccccc2C(F)(F)F)c1C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C29H32F3N2O5P/c1-19-14-16-38-40(36,39-19)27-21(3)33-20(2)25(26(27)23-12-8-9-13-24(23)29(30,31)32)28(35)37-17-15-34(4)18-22-10-6-5-7-11-22/h5-13,19H,14-18H2,1-4H3
InChIKeyXQFSHMWBFPJBLO-UHFFFAOYSA-N
MW576.55 g/mol
LogP6.32
Rot. Bonds8

About 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate

2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 14884639) has the molecular formula C29H32F3N2O5P and a molecular weight of 576.55 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
PubChem CID14884639
Molecular FormulaC29H32F3N2O5P
Molecular Weight576.55 g/mol
Exact Mass576.20
IUPAC Name2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate
SMILESCc1nc(C)c(P2(=O)OCCC(C)O2)c(-c2ccccc2C(F)(F)F)c1C(=O)OCCN(C)Cc1ccccc1
InChIInChI=1S/C29H32F3N2O5P/c1-19-14-16-38-40(36,39-19)27-21(3)33-20(2)25(26(27)23-12-8-9-13-24(23)29(30,31)32)28(35)37-17-15-34(4)18-22-10-6-5-7-11-22/h5-13,19H,14-18H2,1-4H3
InChIKeyXQFSHMWBFPJBLO-UHFFFAOYSA-N
XLogP6.32
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.55
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The IUPAC name of 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 14884639) is 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The canonical SMILES for 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate is Cc1nc(C)c(P2(=O)OCCC(C)O2)c(-c2ccccc2C(F)(F)F)c1C(=O)OCCN(C)Cc1ccccc1.
What is the InChIKey of 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
The InChIKey is XQFSHMWBFPJBLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N2O5P/c1-19-14-16-38-40(36,39-19)27-21(3)33-20(2)25(26(27)23-12-8-9-13-24(23)29(30,31)32)28(35)37-17-15-34(4)18-22-10-6-5-7-11-22/h5-13,19H,14-18H2,1-4H3.
What are the key properties of 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate?
2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 576.55 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]ethyl 2,6-dimethyl-5-(4-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)-4-[2-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 14884639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).