[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid

C25H23ClF4N4O6 — CID 155044983

About [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid (PubChem CID 155044983) has the molecular formula C25H23ClF4N4O6 and a molecular weight of 586.93 g/mol. Its IUPAC name is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid
• PubChem CID: 155044983
• Molecular Formula: C25H23ClF4N4O6
• Molecular Weight: 586.93 g/mol
• Exact Mass: 586.12
• IUPAC Name: [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid
• SMILES: O=C(O)Nc1ccc(C(=O)N[C@@H](CCC(F)(F)F)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(Cl)c3F)cc1
• InChI: InChI=1S/C25H23ClF4N4O6/c26-15-6-7-17-18(19(15)27)24(9-1-11-31-12-24)40-23(39)34(17)21(36)16(8-10-25(28,29)30)33-20(35)13-2-4-14(5-3-13)32-22(37)38/h2-7,16,31-32H,1,8-12H2,(H,33,35)(H,37,38)/t16-,24-/m0/s1
• InChIKey: ADYOVIXGXAWEJM-FYSMJZIKSA-N
• XLogP: 4.77
• TPSA: 137.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.93
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid?

The IUPAC name of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid (CID 155044983) is [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid.

What is the SMILES notation for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid?

The canonical SMILES for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid is O=C(O)Nc1ccc(C(=O)N[C@@H](CCC(F)(F)F)C(=O)N2C(=O)O[C@]3(CCCNC3)c3c2ccc(Cl)c3F)cc1.

What is the InChIKey of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid?

The InChIKey is ADYOVIXGXAWEJM-FYSMJZIKSA-N. The full InChI is InChI=1S/C25H23ClF4N4O6/c26-15-6-7-17-18(19(15)27)24(9-1-11-31-12-24)40-23(39)34(17)21(36)16(8-10-25(28,29)30)33-20(35)13-2-4-14(5-3-13)32-22(37)38/h2-7,16,31-32H,1,8-12H2,(H,33,35)(H,37,38)/t16-,24-/m0/s1.

What are the key properties of [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid?

[4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid has a molecular weight of 586.93 g/mol, XLogP of 4.77, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[3,1-benzoxazine-4,3'-piperidine]-1-yl]-5,5,5-trifluoro-1-oxopentan-2-yl]carbamoyl]phenyl]carbamic acid is sourced from PubChem (CID 155044983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).