N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide

C23H19ClF5N5O3 — CID 149070767

About N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide

N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide (PubChem CID 149070767) has the molecular formula C23H19ClF5N5O3 and a molecular weight of 543.88 g/mol. Its IUPAC name is N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide
• PubChem CID: 149070767
• Molecular Formula: C23H19ClF5N5O3
• Molecular Weight: 543.88 g/mol
• Exact Mass: 543.11
• IUPAC Name: N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide
• SMILES: C[C@@H](CC(=O)C1(NC(=O)C(F)(F)F)COC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
• InChI: InChI=1S/C23H19ClF5N5O3/c1-11(5-18(35)22(9-37-10-22)30-21(36)23(27,28)29)14-4-3-12(6-16(14)25)15-7-13(24)8-17(26)19(15)20-31-33-34(2)32-20/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,30,36)/t11-/m0/s1
• InChIKey: QNTBOXVCBNOTBK-NSHDSACASA-N
• XLogP: 3.99
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.88
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide (CID 149070767) is N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide is C[C@@H](CC(=O)C1(NC(=O)C(F)(F)F)COC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.

What is the InChIKey of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide?

The InChIKey is QNTBOXVCBNOTBK-NSHDSACASA-N. The full InChI is InChI=1S/C23H19ClF5N5O3/c1-11(5-18(35)22(9-37-10-22)30-21(36)23(27,28)29)14-4-3-12(6-16(14)25)15-7-13(24)8-17(26)19(15)20-31-33-34(2)32-20/h3-4,6-8,11H,5,9-10H2,1-2H3,(H,30,36)/t11-/m0/s1.

What are the key properties of N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide?

N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide has a molecular weight of 543.88 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(3S)-3-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]butanoyl]oxetan-3-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 149070767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).