(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide

C22H26ClF3N4O4 — CID 67953732

About (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide

(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide (PubChem CID 67953732) has the molecular formula C22H26ClF3N4O4 and a molecular weight of 502.92 g/mol. Its IUPAC name is (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide
• PubChem CID: 67953732
• Molecular Formula: C22H26ClF3N4O4
• Molecular Weight: 502.92 g/mol
• Exact Mass: 502.16
• IUPAC Name: (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide
• SMILES: CC(C)(COC1CCCCO1)c1cc(NC(=O)[C@@H]2CCN2c2ncc(C(F)(F)F)cc2Cl)on1
• InChI: InChI=1S/C22H26ClF3N4O4/c1-21(2,12-33-18-5-3-4-8-32-18)16-10-17(34-29-16)28-20(31)15-6-7-30(15)19-14(23)9-13(11-27-19)22(24,25)26/h9-11,15,18H,3-8,12H2,1-2H3,(H,28,31)/t15-,18?/m0/s1
• InChIKey: TWLBPCNUZIABDA-BUSXIPJBSA-N
• XLogP: 4.78
• TPSA: 89.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.92
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide?

The IUPAC name of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide (CID 67953732) is (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide?

The canonical SMILES for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide is CC(C)(COC1CCCCO1)c1cc(NC(=O)[C@@H]2CCN2c2ncc(C(F)(F)F)cc2Cl)on1.

What is the InChIKey of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide?

The InChIKey is TWLBPCNUZIABDA-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H26ClF3N4O4/c1-21(2,12-33-18-5-3-4-8-32-18)16-10-17(34-29-16)28-20(31)15-6-7-30(15)19-14(23)9-13(11-27-19)22(24,25)26/h9-11,15,18H,3-8,12H2,1-2H3,(H,28,31)/t15-,18?/m0/s1.

What are the key properties of (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide?

(2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide has a molecular weight of 502.92 g/mol, XLogP of 4.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[3-[2-methyl-1-(oxan-2-yloxy)propan-2-yl]-1,2-oxazol-5-yl]azetidine-2-carboxamide is sourced from PubChem (CID 67953732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).