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

C20H23F4N3O2 — CID 67493097

IUPACN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C20H23F4N3O2/c1-19(2,3)15-10-16(27(26-15)11-12-6-5-9-29-12)25-18(28)13-7-4-8-14(17(13)21)20(22,23)24/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,25,28)/t12-/m1/s1
InChIKeyZDYUTIOSGFZGLQ-GFCCVEGCSA-N
MW413.42 g/mol
LogP4.77
Rot. Bonds4

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

N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 67493097) has the molecular formula C20H23F4N3O2 and a molecular weight of 413.42 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID67493097
Molecular FormulaC20H23F4N3O2
Molecular Weight413.42 g/mol
Exact Mass413.17
IUPAC NameN-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(C[C@H]2CCCO2)n1
InChIInChI=1S/C20H23F4N3O2/c1-19(2,3)15-10-16(27(26-15)11-12-6-5-9-29-12)25-18(28)13-7-4-8-14(17(13)21)20(22,23)24/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,25,28)/t12-/m1/s1
InChIKeyZDYUTIOSGFZGLQ-GFCCVEGCSA-N
XLogP4.77
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 67493097) is N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide is CC(C)(C)c1cc(NC(=O)c2cccc(C(F)(F)F)c2F)n(C[C@H]2CCCO2)n1.
What is the InChIKey of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is ZDYUTIOSGFZGLQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H23F4N3O2/c1-19(2,3)15-10-16(27(26-15)11-12-6-5-9-29-12)25-18(28)13-7-4-8-14(17(13)21)20(22,23)24/h4,7-8,10,12H,5-6,9,11H2,1-3H3,(H,25,28)/t12-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 413.42 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-[[(2R)-oxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 67493097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).