N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide

C20H18ClF3N4O — CID 55629878

IUPACN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
SMILESCC(Nc1cccc(Cn2cccn2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O/c1-13(19(29)27-18-7-6-15(21)11-17(18)20(22,23)24)26-16-5-2-4-14(10-16)12-28-9-3-8-25-28/h2-11,13,26H,12H2,1H3,(H,27,29)
InChIKeyYBPJJDUXTYFVLH-UHFFFAOYSA-N
MW422.84 g/mol
LogP5.04
Rot. Bonds6

About N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide

N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide (PubChem CID 55629878) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide.

Molecular Properties

Compound NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
PubChem CID55629878
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC NameN-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide
SMILESCC(Nc1cccc(Cn2cccn2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O/c1-13(19(29)27-18-7-6-15(21)11-17(18)20(22,23)24)26-16-5-2-4-14(10-16)12-28-9-3-8-25-28/h2-11,13,26H,12H2,1H3,(H,27,29)
InChIKeyYBPJJDUXTYFVLH-UHFFFAOYSA-N
XLogP5.04
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.84
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
The IUPAC name of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide (CID 55629878) is N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide.
What is the SMILES notation for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
The canonical SMILES for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide is CC(Nc1cccc(Cn2cccn2)c1)C(=O)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
The InChIKey is YBPJJDUXTYFVLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c1-13(19(29)27-18-7-6-15(21)11-17(18)20(22,23)24)26-16-5-2-4-14(10-16)12-28-9-3-8-25-28/h2-11,13,26H,12H2,1H3,(H,27,29).
What are the key properties of N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide?
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide has a molecular weight of 422.84 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[3-(pyrazol-1-ylmethyl)anilino]propanamide is sourced from PubChem (CID 55629878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).