N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide

C21H17ClF5N3O2 — CID 71557523

IUPACN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cc(F)c(CO)c(F)c1
InChIInChI=1S/C21H17ClF5N3O2/c1-11(12-5-17(23)16(10-31)18(24)6-12)20(32)28-9-15-8-19(21(25,26)27)29-30(15)14-4-2-3-13(22)7-14/h2-8,11,31H,9-10H2,1H3,(H,28,32)
InChIKeySETJPQUHZOBQFR-UHFFFAOYSA-N
MW473.83 g/mol
LogP4.73
Rot. Bonds6

About N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide

N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide (PubChem CID 71557523) has the molecular formula C21H17ClF5N3O2 and a molecular weight of 473.83 g/mol. Its IUPAC name is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
PubChem CID71557523
Molecular FormulaC21H17ClF5N3O2
Molecular Weight473.83 g/mol
Exact Mass473.09
IUPAC NameN-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide
SMILESCC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cc(F)c(CO)c(F)c1
InChIInChI=1S/C21H17ClF5N3O2/c1-11(12-5-17(23)16(10-31)18(24)6-12)20(32)28-9-15-8-19(21(25,26)27)29-30(15)14-4-2-3-13(22)7-14/h2-8,11,31H,9-10H2,1H3,(H,28,32)
InChIKeySETJPQUHZOBQFR-UHFFFAOYSA-N
XLogP4.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.83
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide?
The IUPAC name of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide (CID 71557523) is N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide.
What is the SMILES notation for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide?
The canonical SMILES for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide is CC(C(=O)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1)c1cc(F)c(CO)c(F)c1.
What is the InChIKey of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide?
The InChIKey is SETJPQUHZOBQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF5N3O2/c1-11(12-5-17(23)16(10-31)18(24)6-12)20(32)28-9-15-8-19(21(25,26)27)29-30(15)14-4-2-3-13(22)7-14/h2-8,11,31H,9-10H2,1H3,(H,28,32).
What are the key properties of N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide?
N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide has a molecular weight of 473.83 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methyl]-2-[3,5-difluoro-4-(hydroxymethyl)phenyl]propanamide is sourced from PubChem (CID 71557523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).