(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C18H21F3N4O3 — CID 67953262

IUPAC(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(C(F)(F)F)cn2)on1
InChIInChI=1S/C18H21F3N4O3/c1-17(2,3)13-7-15(28-24-13)23-16(27)12-6-11(26)9-25(12)14-5-4-10(8-22-14)18(19,20)21/h4-5,7-8,11-12,26H,6,9H2,1-3H3,(H,23,27)/t11-,12+/m1/s1
InChIKeyFTKRWEMIKCUADE-NEPJUHHUSA-N
MW398.39 g/mol
LogP2.96
Rot. Bonds3

About (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 67953262) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID67953262
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(C(F)(F)F)cn2)on1
InChIInChI=1S/C18H21F3N4O3/c1-17(2,3)13-7-15(28-24-13)23-16(27)12-6-11(26)9-25(12)14-5-4-10(8-22-14)18(19,20)21/h4-5,7-8,11-12,26H,6,9H2,1-3H3,(H,23,27)/t11-,12+/m1/s1
InChIKeyFTKRWEMIKCUADE-NEPJUHHUSA-N
XLogP2.96
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 67953262) is (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2C[C@@H](O)CN2c2ccc(C(F)(F)F)cn2)on1.
What is the InChIKey of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is FTKRWEMIKCUADE-NEPJUHHUSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-17(2,3)13-7-15(28-24-13)23-16(27)12-6-11(26)9-25(12)14-5-4-10(8-22-14)18(19,20)21/h4-5,7-8,11-12,26H,6,9H2,1-3H3,(H,23,27)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 398.39 g/mol, XLogP of 2.96, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-(3-tert-butyl-1,2-oxazol-5-yl)-4-hydroxy-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).