(2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide

C18H20F5N3O2 — CID 97083181

IUPAC(2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC(C)Cn1ncc(NC(=O)[C@@H](OCC(F)(F)F)c2ccccc2)c1C(F)F
InChIInChI=1S/C18H20F5N3O2/c1-11(2)9-26-14(16(19)20)13(8-24-26)25-17(27)15(28-10-18(21,22)23)12-6-4-3-5-7-12/h3-8,11,15-16H,9-10H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyFDLCLKPDTAHKCM-HNNXBMFYSA-N
MW405.37 g/mol
LogP4.74
Rot. Bonds8

About (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide

(2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide (PubChem CID 97083181) has the molecular formula C18H20F5N3O2 and a molecular weight of 405.37 g/mol. Its IUPAC name is (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide.

Molecular Properties

Compound Name(2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
PubChem CID97083181
Molecular FormulaC18H20F5N3O2
Molecular Weight405.37 g/mol
Exact Mass405.15
IUPAC Name(2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide
SMILESCC(C)Cn1ncc(NC(=O)[C@@H](OCC(F)(F)F)c2ccccc2)c1C(F)F
InChIInChI=1S/C18H20F5N3O2/c1-11(2)9-26-14(16(19)20)13(8-24-26)25-17(27)15(28-10-18(21,22)23)12-6-4-3-5-7-12/h3-8,11,15-16H,9-10H2,1-2H3,(H,25,27)/t15-/m0/s1
InChIKeyFDLCLKPDTAHKCM-HNNXBMFYSA-N
XLogP4.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.37
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide?
The IUPAC name of (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide (CID 97083181) is (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide.
What is the SMILES notation for (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide?
The canonical SMILES for (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide is CC(C)Cn1ncc(NC(=O)[C@@H](OCC(F)(F)F)c2ccccc2)c1C(F)F.
What is the InChIKey of (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide?
The InChIKey is FDLCLKPDTAHKCM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20F5N3O2/c1-11(2)9-26-14(16(19)20)13(8-24-26)25-17(27)15(28-10-18(21,22)23)12-6-4-3-5-7-12/h3-8,11,15-16H,9-10H2,1-2H3,(H,25,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide?
(2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide has a molecular weight of 405.37 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(difluoromethyl)-1-(2-methylpropyl)pyrazol-4-yl]-2-phenyl-2-(2,2,2-trifluoroethoxy)acetamide is sourced from PubChem (CID 97083181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).