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

C20H22F5N3O2 — CID 67545191

IUPACN-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)n(C[C@H]2OCC[C@H]2F)n1
InChIInChI=1S/C20H22F5N3O2/c1-19(2,3)16-9-17(28(27-16)10-15-14(22)6-7-30-15)26-18(29)12-8-11(20(23,24)25)4-5-13(12)21/h4-5,8-9,14-15H,6-7,10H2,1-3H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyGZDGRCDAJDFYCP-HUUCEWRRSA-N
MW431.41 g/mol
LogP4.72
Rot. Bonds4

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

N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 67545191) has the molecular formula C20H22F5N3O2 and a molecular weight of 431.41 g/mol. Its IUPAC name is N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide
PubChem CID67545191
Molecular FormulaC20H22F5N3O2
Molecular Weight431.41 g/mol
Exact Mass431.16
IUPAC NameN-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)n(C[C@H]2OCC[C@H]2F)n1
InChIInChI=1S/C20H22F5N3O2/c1-19(2,3)16-9-17(28(27-16)10-15-14(22)6-7-30-15)26-18(29)12-8-11(20(23,24)25)4-5-13(12)21/h4-5,8-9,14-15H,6-7,10H2,1-3H3,(H,26,29)/t14-,15-/m1/s1
InChIKeyGZDGRCDAJDFYCP-HUUCEWRRSA-N
XLogP4.72
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 54.72
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,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 67545191) is N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide is CC(C)(C)c1cc(NC(=O)c2cc(C(F)(F)F)ccc2F)n(C[C@H]2OCC[C@H]2F)n1.
What is the InChIKey of N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
The InChIKey is GZDGRCDAJDFYCP-HUUCEWRRSA-N. The full InChI is InChI=1S/C20H22F5N3O2/c1-19(2,3)16-9-17(28(27-16)10-15-14(22)6-7-30-15)26-18(29)12-8-11(20(23,24)25)4-5-13(12)21/h4-5,8-9,14-15H,6-7,10H2,1-3H3,(H,26,29)/t14-,15-/m1/s1.
What are the key properties of N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide?
N-[3-tert-butyl-1-[[(2R,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 431.41 g/mol, XLogP of 4.72, 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,3R)-3-fluorooxolan-2-yl]methyl]pyrazol-5-yl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 67545191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).