N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide

C25H22ClF2N7O5 — CID 57383098

About N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide

N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide (PubChem CID 57383098) has the molecular formula C25H22ClF2N7O5 and a molecular weight of 573.94 g/mol. Its IUPAC name is N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
• PubChem CID: 57383098
• Molecular Formula: C25H22ClF2N7O5
• Molecular Weight: 573.94 g/mol
• Exact Mass: 573.13
• IUPAC Name: N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide
• SMILES: COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)on1
• InChI: InChI=1S/C25H22ClF2N7O5/c1-12(29-24(37)25(10-39-11-25)30-23(36)19-9-20(38-3)33-40-19)15-5-4-13(6-17(15)27)16-7-14(26)8-18(28)21(16)22-31-34-35(2)32-22/h4-9,12H,10-11H2,1-3H3,(H,29,37)(H,30,36)/t12-/m1/s1
• InChIKey: DDBPJLLSDPDUAU-GFCCVEGCSA-N
• XLogP: 2.85
• TPSA: 146.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.94
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

The IUPAC name of N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide (CID 57383098) is N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide.

What is the SMILES notation for N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

The canonical SMILES for N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide is COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ccc(-c4cc(Cl)cc(F)c4-c4nnn(C)n4)cc3F)COC2)on1.

What is the InChIKey of N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

The InChIKey is DDBPJLLSDPDUAU-GFCCVEGCSA-N. The full InChI is InChI=1S/C25H22ClF2N7O5/c1-12(29-24(37)25(10-39-11-25)30-23(36)19-9-20(38-3)33-40-19)15-5-4-13(6-17(15)27)16-7-14(26)8-18(28)21(16)22-31-34-35(2)32-22/h4-9,12H,10-11H2,1-3H3,(H,29,37)(H,30,36)/t12-/m1/s1.

What are the key properties of N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide?

N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide has a molecular weight of 573.94 g/mol, XLogP of 2.85, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1R)-1-[4-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-fluorophenyl]ethyl]carbamoyl]oxetan-3-yl]-3-methoxy-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 57383098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).