2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide

C25H21F9N3O2PS — CID 171936241

IUPAC2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H21F9N3O2PS/c1-22(2,21(38)35-11-12-41-18-6-4-3-5-17(18)25(32,33)34)40(39,19-9-7-15(13-36-19)23(26,27)28)20-10-8-16(14-37-20)24(29,30)31/h3-10,13-14H,11-12H2,1-2H3,(H,35,38)
InChIKeyYZQNSGLJZOYKHY-UHFFFAOYSA-N
MW629.49 g/mol
LogP6.53
Rot. Bonds8

About 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide

2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide (PubChem CID 171936241) has the molecular formula C25H21F9N3O2PS and a molecular weight of 629.49 g/mol. Its IUPAC name is 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide.

Molecular Properties

Compound Name2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide
PubChem CID171936241
Molecular FormulaC25H21F9N3O2PS
Molecular Weight629.49 g/mol
Exact Mass629.09
IUPAC Name2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C25H21F9N3O2PS/c1-22(2,21(38)35-11-12-41-18-6-4-3-5-17(18)25(32,33)34)40(39,19-9-7-15(13-36-19)23(26,27)28)20-10-8-16(14-37-20)24(29,30)31/h3-10,13-14H,11-12H2,1-2H3,(H,35,38)
InChIKeyYZQNSGLJZOYKHY-UHFFFAOYSA-N
XLogP6.53
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.49
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
The IUPAC name of 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide (CID 171936241) is 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide.
What is the SMILES notation for 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
The canonical SMILES for 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide is CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c1ccc(C(F)(F)F)cn1)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
The InChIKey is YZQNSGLJZOYKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F9N3O2PS/c1-22(2,21(38)35-11-12-41-18-6-4-3-5-17(18)25(32,33)34)40(39,19-9-7-15(13-36-19)23(26,27)28)20-10-8-16(14-37-20)24(29,30)31/h3-10,13-14H,11-12H2,1-2H3,(H,35,38).
What are the key properties of 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide?
2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide has a molecular weight of 629.49 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[5-(trifluoromethyl)-2-pyridinyl]phosphoryl]-2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]propanamide is sourced from PubChem (CID 171936241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).