(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

C20H22F4N4O3 — CID 170051050

IUPAC(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NCC1C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C)c2)n(C(F)(F)F)n1
InChIInChI=1S/C20H22F4N4O3/c1-10-14(9-25-17(10)29)18(30)26-16-8-15(28(27-16)20(22,23)24)11-5-12(21)7-13(6-11)31-19(2,3)4/h5-8,10,14H,9H2,1-4H3,(H,25,29)(H,26,27,30)/t10-,14?/m1/s1
InChIKeyVCZLOJBHKWOTTC-IAPIXIRKSA-N
MW442.41 g/mol
LogP3.66
Rot. Bonds4

About (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide

(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 170051050) has the molecular formula C20H22F4N4O3 and a molecular weight of 442.41 g/mol. Its IUPAC name is (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
PubChem CID170051050
Molecular FormulaC20H22F4N4O3
Molecular Weight442.41 g/mol
Exact Mass442.16
IUPAC Name(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide
SMILESC[C@H]1C(=O)NCC1C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C)c2)n(C(F)(F)F)n1
InChIInChI=1S/C20H22F4N4O3/c1-10-14(9-25-17(10)29)18(30)26-16-8-15(28(27-16)20(22,23)24)11-5-12(21)7-13(6-11)31-19(2,3)4/h5-8,10,14H,9H2,1-4H3,(H,25,29)(H,26,27,30)/t10-,14?/m1/s1
InChIKeyVCZLOJBHKWOTTC-IAPIXIRKSA-N
XLogP3.66
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide (CID 170051050) is (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is C[C@H]1C(=O)NCC1C(=O)Nc1cc(-c2cc(F)cc(OC(C)(C)C)c2)n(C(F)(F)F)n1.
What is the InChIKey of (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is VCZLOJBHKWOTTC-IAPIXIRKSA-N. The full InChI is InChI=1S/C20H22F4N4O3/c1-10-14(9-25-17(10)29)18(30)26-16-8-15(28(27-16)20(22,23)24)11-5-12(21)7-13(6-11)31-19(2,3)4/h5-8,10,14H,9H2,1-4H3,(H,25,29)(H,26,27,30)/t10-,14?/m1/s1.
What are the key properties of (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide?
(4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 442.41 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-[5-[3-fluoro-5-[(2-methylpropan-2-yl)oxy]phenyl]-1-(trifluoromethyl)pyrazol-3-yl]-4-methyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 170051050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).