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

C19H18ClF4N5O3 — CID 163370588

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

(4R)-1'-[5-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370588) has the molecular formula C19H18ClF4N5O3 and a molecular weight of 475.83 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 163370588
• Molecular Formula: C19H18ClF4N5O3
• Molecular Weight: 475.83 g/mol
• Exact Mass: 475.10
• IUPAC Name: (4R)-1'-[5-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• SMILES: CC(n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N)C(F)(F)F
• InChI: InChI=1S/C19H18ClF4N5O3/c1-9(19(22,23)24)29-15(25)10(7-26-29)16(30)28-6-2-5-18(8-28)13-12(27-17(31)32-18)4-3-11(20)14(13)21/h3-4,7,9H,2,5-6,8,25H2,1H3,(H,27,31)/t9?,18-/m0/s1
• InChIKey: ZWWWFYLELMJUIR-AHMWTOSDSA-N
• XLogP: 4.07
• TPSA: 102.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.83
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370588) is (4R)-1'-[5-amino-1-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)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-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is CC(n1ncc(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)c1N)C(F)(F)F.

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

The InChIKey is ZWWWFYLELMJUIR-AHMWTOSDSA-N. The full InChI is InChI=1S/C19H18ClF4N5O3/c1-9(19(22,23)24)29-15(25)10(7-26-29)16(30)28-6-2-5-18(8-28)13-12(27-17(31)32-18)4-3-11(20)14(13)21/h3-4,7,9H,2,5-6,8,25H2,1H3,(H,27,31)/t9?,18-/m0/s1.

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

(4R)-1'-[5-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 475.83 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1'-[5-amino-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).