N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide

C21H25F4N3O2 — CID 68719159

IUPACN-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C21H25F4N3O2/c1-20(2,3)11-13-10-17(28(27-13)12-14-6-5-9-30-14)26-19(29)15-7-4-8-16(18(15)22)21(23,24)25/h4,7-8,10,14H,5-6,9,11-12H2,1-3H3,(H,26,29)/t14-/m1/s1
InChIKeyORJSDCIFPMVONJ-CQSZACIVSA-N
MW427.44 g/mol
LogP5.06
Rot. Bonds5

About N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 68719159) has the molecular formula C21H25F4N3O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID68719159
Molecular FormulaC21H25F4N3O2
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC NameN-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C21H25F4N3O2/c1-20(2,3)11-13-10-17(28(27-13)12-14-6-5-9-30-14)26-19(29)15-7-4-8-16(18(15)22)21(23,24)25/h4,7-8,10,14H,5-6,9,11-12H2,1-3H3,(H,26,29)/t14-/m1/s1
InChIKeyORJSDCIFPMVONJ-CQSZACIVSA-N
XLogP5.06
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 68719159) is N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide is CC(C)(C)Cc1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(C[C@H]2CCCO2)n1.
What is the InChIKey of N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is ORJSDCIFPMVONJ-CQSZACIVSA-N. The full InChI is InChI=1S/C21H25F4N3O2/c1-20(2,3)11-13-10-17(28(27-13)12-14-6-5-9-30-14)26-19(29)15-7-4-8-16(18(15)22)21(23,24)25/h4,7-8,10,14H,5-6,9,11-12H2,1-3H3,(H,26,29)/t14-/m1/s1.
What are the key properties of N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 427.44 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-dimethylpropyl)-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 68719159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).