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

C22H22ClF4N5O4 — CID 163370651

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

(4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370651) has the molecular formula C22H22ClF4N5O4 and a molecular weight of 531.89 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-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-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
• PubChem CID: 163370651
• Molecular Formula: C22H22ClF4N5O4
• Molecular Weight: 531.89 g/mol
• Exact Mass: 531.13
• IUPAC Name: (4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-yl]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)cnn1C1(C(F)(F)F)CCOCC1
• InChI: InChI=1S/C22H22ClF4N5O4/c23-13-2-3-14-15(16(13)24)20(36-19(34)30-14)4-1-7-31(11-20)18(33)12-10-29-32(17(12)28)21(22(25,26)27)5-8-35-9-6-21/h2-3,10H,1,4-9,11,28H2,(H,30,34)/t20-/m0/s1
• InChIKey: RHJDLZIOPHIDNK-FQEVSTJZSA-N
• XLogP: 4.02
• TPSA: 111.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.89
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-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-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370651) is (4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-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-[4-(trifluoromethyl)oxan-4-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-[4-(trifluoromethyl)oxan-4-yl]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)cnn1C1(C(F)(F)F)CCOCC1.

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

The InChIKey is RHJDLZIOPHIDNK-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H22ClF4N5O4/c23-13-2-3-14-15(16(13)24)20(36-19(34)30-14)4-1-7-31(11-20)18(33)12-10-29-32(17(12)28)21(22(25,26)27)5-8-35-9-6-21/h2-3,10H,1,4-9,11,28H2,(H,30,34)/t20-/m0/s1.

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

(4R)-1'-[5-amino-1-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 531.89 g/mol, XLogP of 4.02, 2 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-[4-(trifluoromethyl)oxan-4-yl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).