(2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

C20H22F3N3O3 — CID 70876170

IUPAC(2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C20H22F3N3O3/c1-4-19(2,3)15-11-16(25-29-15)24-18(28)14-9-10-17(27)26(14)13-7-5-12(6-8-13)20(21,22)23/h5-8,11,14H,4,9-10H2,1-3H3,(H,24,25,28)/t14-/m0/s1
InChIKeyLUIXKWQYDHSKGK-AWEZNQCLSA-N
MW409.41 g/mol
LogP4.52
Rot. Bonds5

About (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide

(2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 70876170) has the molecular formula C20H22F3N3O3 and a molecular weight of 409.41 g/mol. Its IUPAC name is (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID70876170
Molecular FormulaC20H22F3N3O3
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Name(2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)no1
InChIInChI=1S/C20H22F3N3O3/c1-4-19(2,3)15-11-16(25-29-15)24-18(28)14-9-10-17(27)26(14)13-7-5-12(6-8-13)20(21,22)23/h5-8,11,14H,4,9-10H2,1-3H3,(H,24,25,28)/t14-/m0/s1
InChIKeyLUIXKWQYDHSKGK-AWEZNQCLSA-N
XLogP4.52
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 70876170) is (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is CCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)no1.
What is the InChIKey of (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is LUIXKWQYDHSKGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N3O3/c1-4-19(2,3)15-11-16(25-29-15)24-18(28)14-9-10-17(27)26(14)13-7-5-12(6-8-13)20(21,22)23/h5-8,11,14H,4,9-10H2,1-3H3,(H,24,25,28)/t14-/m0/s1.
What are the key properties of (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 409.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[5-(2-methylbutan-2-yl)-1,2-oxazol-3-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 70876170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).