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

C18H18ClF3N4O3 — CID 46843434

IUPAC(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ncc(C(F)(F)F)cc2Cl)no1
InChIInChI=1S/C18H18ClF3N4O3/c1-17(2,3)12-7-13(25-29-12)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,24,25,28)/t11-/m0/s1
InChIKeyMBDSCQVCEBZJHO-NSHDSACASA-N
MW430.81 g/mol
LogP4.17
Rot. Bonds3

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

(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 46843434) has the molecular formula C18H18ClF3N4O3 and a molecular weight of 430.81 g/mol. Its IUPAC name is (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID46843434
Molecular FormulaC18H18ClF3N4O3
Molecular Weight430.81 g/mol
Exact Mass430.10
IUPAC Name(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ncc(C(F)(F)F)cc2Cl)no1
InChIInChI=1S/C18H18ClF3N4O3/c1-17(2,3)12-7-13(25-29-12)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,24,25,28)/t11-/m0/s1
InChIKeyMBDSCQVCEBZJHO-NSHDSACASA-N
XLogP4.17
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 46843434) is (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is CC(C)(C)c1cc(NC(=O)[C@@H]2CCC(=O)N2c2ncc(C(F)(F)F)cc2Cl)no1.
What is the InChIKey of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is MBDSCQVCEBZJHO-NSHDSACASA-N. The full InChI is InChI=1S/C18H18ClF3N4O3/c1-17(2,3)12-7-13(25-29-12)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,24,25,28)/t11-/m0/s1.
What are the key properties of (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 430.81 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 46843434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).