N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide

C22H22F3N3O — CID 51955980

IUPACN-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
SMILESCc1nn(-c2ccccc2F)c(C)c1CC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F3N3O/c1-13-17(15(3)28(26-13)21-8-6-5-7-19(21)24)12-22(29)27(4)14(2)16-9-10-18(23)20(25)11-16/h5-11,14H,12H2,1-4H3/t14-/m1/s1
InChIKeySSZAQXRXQLRWSX-CQSZACIVSA-N
MW401.43 g/mol
LogP4.67
Rot. Bonds5

About N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide

N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide (PubChem CID 51955980) has the molecular formula C22H22F3N3O and a molecular weight of 401.43 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
PubChem CID51955980
Molecular FormulaC22H22F3N3O
Molecular Weight401.43 g/mol
Exact Mass401.17
IUPAC NameN-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide
SMILESCc1nn(-c2ccccc2F)c(C)c1CC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1
InChIInChI=1S/C22H22F3N3O/c1-13-17(15(3)28(26-13)21-8-6-5-7-19(21)24)12-22(29)27(4)14(2)16-9-10-18(23)20(25)11-16/h5-11,14H,12H2,1-4H3/t14-/m1/s1
InChIKeySSZAQXRXQLRWSX-CQSZACIVSA-N
XLogP4.67
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide (CID 51955980) is N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide is Cc1nn(-c2ccccc2F)c(C)c1CC(=O)N(C)[C@H](C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
The InChIKey is SSZAQXRXQLRWSX-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22F3N3O/c1-13-17(15(3)28(26-13)21-8-6-5-7-19(21)24)12-22(29)27(4)14(2)16-9-10-18(23)20(25)11-16/h5-11,14H,12H2,1-4H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide?
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide has a molecular weight of 401.43 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 51955980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).