N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

C22H22F3N3O2 — CID 19282467

IUPACN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2/c1-15-20(16(2)28(27-15)19-9-4-3-5-10-19)12-26-21(29)18-8-6-7-17(11-18)13-30-14-22(23,24)25/h3-11H,12-14H2,1-2H3,(H,26,29)
InChIKeyKVONQLSJYDJPLI-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.50
Rot. Bonds7

About N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 19282467) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID19282467
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C22H22F3N3O2/c1-15-20(16(2)28(27-15)19-9-4-3-5-10-19)12-26-21(29)18-8-6-7-17(11-18)13-30-14-22(23,24)25/h3-11H,12-14H2,1-2H3,(H,26,29)
InChIKeyKVONQLSJYDJPLI-UHFFFAOYSA-N
XLogP4.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 4791067
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CID 118356257
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CID 118356270
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CID 1349857
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CID 2125747
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CID 16022566
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CID 134328821
CID 134328821

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (CID 19282467) is N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is Cc1nn(-c2ccccc2)c(C)c1CNC(=O)c1cccc(COCC(F)(F)F)c1.
What is the InChIKey of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is KVONQLSJYDJPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-20(16(2)28(27-15)19-9-4-3-5-10-19)12-26-21(29)18-8-6-7-17(11-18)13-30-14-22(23,24)25/h3-11H,12-14H2,1-2H3,(H,26,29).
What are the key properties of N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 417.43 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 19282467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).