(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

C18H18F4N4O3 — CID 67953435

IUPAC(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ncc(C(F)(F)F)cc2F)on1
InChIInChI=1S/C18H18F4N4O3/c1-17(2,3)12-7-13(29-25-12)24-16(28)11-4-5-14(27)26(11)15-10(19)6-9(8-23-15)18(20,21)22/h6-8,11H,4-5H2,1-3H3,(H,24,28)/t11-/m0/s1
InChIKeyHPWSGXBVLINRDU-NSHDSACASA-N
MW414.36 g/mol
LogP3.66
Rot. Bonds3

About (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 67953435) has the molecular formula C18H18F4N4O3 and a molecular weight of 414.36 g/mol. Its IUPAC name is (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID67953435
Molecular FormulaC18H18F4N4O3
Molecular Weight414.36 g/mol
Exact Mass414.13
IUPAC Name(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ncc(C(F)(F)F)cc2F)on1
InChIInChI=1S/C18H18F4N4O3/c1-17(2,3)12-7-13(29-25-12)24-16(28)11-4-5-14(27)26(11)15-10(19)6-9(8-23-15)18(20,21)22/h6-8,11H,4-5H2,1-3H3,(H,24,28)/t11-/m0/s1
InChIKeyHPWSGXBVLINRDU-NSHDSACASA-N
XLogP3.66
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 67953435) is (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ncc(C(F)(F)F)cc2F)on1.
What is the InChIKey of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is HPWSGXBVLINRDU-NSHDSACASA-N. The full InChI is InChI=1S/C18H18F4N4O3/c1-17(2,3)12-7-13(29-25-12)24-16(28)11-4-5-14(27)26(11)15-10(19)6-9(8-23-15)18(20,21)22/h6-8,11H,4-5H2,1-3H3,(H,24,28)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 414.36 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-tert-butyl-1,2-oxazol-5-yl)-1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 67953435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).