(4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C23H18ClF4N5O4 — CID 163370601

About (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370601) has the molecular formula C23H18ClF4N5O4 and a molecular weight of 539.87 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

• Compound Name: (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 163370601
• Molecular Formula: C23H18ClF4N5O4
• Molecular Weight: 539.87 g/mol
• Exact Mass: 539.10
• IUPAC Name: (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1-c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C23H18ClF4N5O4/c24-13-6-7-14-17(18(13)25)22(37-21(35)31-14)8-3-9-32(11-22)20(34)12-10-30-33(19(12)29)15-4-1-2-5-16(15)36-23(26,27)28/h1-2,4-7,10H,3,8-9,11,29H2,(H,31,35)/t22-/m0/s1
• InChIKey: ASIKISGLYLZZMX-QFIPXVFZSA-N
• XLogP: 4.84
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.87
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The IUPAC name of (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370601) is (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

What is the SMILES notation for (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The canonical SMILES for (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is Nc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1-c1ccccc1OC(F)(F)F.

What is the InChIKey of (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

The InChIKey is ASIKISGLYLZZMX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18ClF4N5O4/c24-13-6-7-14-17(18(13)25)22(37-21(35)31-14)8-3-9-32(11-22)20(34)12-10-30-33(19(12)29)15-4-1-2-5-16(15)36-23(26,27)28/h1-2,4-7,10H,3,8-9,11,29H2,(H,31,35)/t22-/m0/s1.

What are the key properties of (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?

(4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 539.87 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[5-amino-1-[2-(trifluoromethoxy)phenyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).