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

C20H22F3N3O4 — CID 67953425

IUPAC(2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C20H22F3N3O4/c1-19(2,11-29-3)15-10-16(30-25-15)24-18(28)14-8-9-17(27)26(14)13-6-4-12(5-7-13)20(21,22)23/h4-7,10,14H,8-9,11H2,1-3H3,(H,24,28)/t14-/m0/s1
InChIKeyDWSYTCKNFKCXFW-AWEZNQCLSA-N
MW425.41 g/mol
LogP3.75
Rot. Bonds6

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

(2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (PubChem CID 67953425) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
PubChem CID67953425
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name(2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
SMILESCOCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1
InChIInChI=1S/C20H22F3N3O4/c1-19(2,11-29-3)15-10-16(30-25-15)24-18(28)14-8-9-17(27)26(14)13-6-4-12(5-7-13)20(21,22)23/h4-7,10,14H,8-9,11H2,1-3H3,(H,24,28)/t14-/m0/s1
InChIKeyDWSYTCKNFKCXFW-AWEZNQCLSA-N
XLogP3.75
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide (CID 67953425) is (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is COCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ccc(C(F)(F)F)cc2)on1.
What is the InChIKey of (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
The InChIKey is DWSYTCKNFKCXFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-19(2,11-29-3)15-10-16(30-25-15)24-18(28)14-8-9-17(27)26(14)13-6-4-12(5-7-13)20(21,22)23/h4-7,10,14H,8-9,11H2,1-3H3,(H,24,28)/t14-/m0/s1.
What are the key properties of (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide?
(2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 425.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(1-methoxy-2-methylpropan-2-yl)-1,2-oxazol-5-yl]-5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67953425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).