3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide

C25H23F3N4O2 — CID 70931561

IUPAC3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide
SMILESCN(C)Cc1cc(NC(=O)CCc2cccc(Oc3ccnc(C#N)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N4O2/c1-32(2)16-18-10-19(25(26,27)28)13-20(11-18)31-24(33)7-6-17-4-3-5-22(12-17)34-23-8-9-30-21(14-23)15-29/h3-5,8-14H,6-7,16H2,1-2H3,(H,31,33)
InChIKeyPCZAFXWNIZIXKB-UHFFFAOYSA-N
MW468.48 g/mol
LogP5.40
Rot. Bonds8

About 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide

3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide (PubChem CID 70931561) has the molecular formula C25H23F3N4O2 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide
PubChem CID70931561
Molecular FormulaC25H23F3N4O2
Molecular Weight468.48 g/mol
Exact Mass468.18
IUPAC Name3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide
SMILESCN(C)Cc1cc(NC(=O)CCc2cccc(Oc3ccnc(C#N)c3)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C25H23F3N4O2/c1-32(2)16-18-10-19(25(26,27)28)13-20(11-18)31-24(33)7-6-17-4-3-5-22(12-17)34-23-8-9-30-21(14-23)15-29/h3-5,8-14H,6-7,16H2,1-2H3,(H,31,33)
InChIKeyPCZAFXWNIZIXKB-UHFFFAOYSA-N
XLogP5.40
TPSA78.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide (CID 70931561) is 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide is CN(C)Cc1cc(NC(=O)CCc2cccc(Oc3ccnc(C#N)c3)c2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PCZAFXWNIZIXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2/c1-32(2)16-18-10-19(25(26,27)28)13-20(11-18)31-24(33)7-6-17-4-3-5-22(12-17)34-23-8-9-30-21(14-23)15-29/h3-5,8-14H,6-7,16H2,1-2H3,(H,31,33).
What are the key properties of 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide?
3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide has a molecular weight of 468.48 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-cyano-4-pyridinyl)oxy]phenyl]-N-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 70931561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).