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

C19H16ClF6N5O3 — CID 163370667

IUPAC(4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1CC(F)(F)C(F)(F)F
InChIInChI=1S/C19H16ClF6N5O3/c20-10-2-3-11-12(13(10)21)17(34-16(33)29-11)4-1-5-30(7-17)15(32)9-6-28-31(14(9)27)8-18(22,23)19(24,25)26/h2-3,6H,1,4-5,7-8,27H2,(H,29,33)/t17-/m0/s1
InChIKeyAUAKGLBYESZXIN-KRWDZBQOSA-N
MW511.81 g/mol
LogP4.15
Rot. Bonds3

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

(4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 163370667) has the molecular formula C19H16ClF6N5O3 and a molecular weight of 511.81 g/mol. Its IUPAC name is (4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID163370667
Molecular FormulaC19H16ClF6N5O3
Molecular Weight511.81 g/mol
Exact Mass511.08
IUPAC Name(4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESNc1c(C(=O)N2CCC[C@@]3(C2)OC(=O)Nc2ccc(Cl)c(F)c23)cnn1CC(F)(F)C(F)(F)F
InChIInChI=1S/C19H16ClF6N5O3/c20-10-2-3-11-12(13(10)21)17(34-16(33)29-11)4-1-5-30(7-17)15(32)9-6-28-31(14(9)27)8-18(22,23)19(24,25)26/h2-3,6H,1,4-5,7-8,27H2,(H,29,33)/t17-/m0/s1
InChIKeyAUAKGLBYESZXIN-KRWDZBQOSA-N
XLogP4.15
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.81
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 163370667) is (4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)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-(2,2,3,3,3-pentafluoropropyl)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)cnn1CC(F)(F)C(F)(F)F.
What is the InChIKey of (4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is AUAKGLBYESZXIN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H16ClF6N5O3/c20-10-2-3-11-12(13(10)21)17(34-16(33)29-11)4-1-5-30(7-17)15(32)9-6-28-31(14(9)27)8-18(22,23)19(24,25)26/h2-3,6H,1,4-5,7-8,27H2,(H,29,33)/t17-/m0/s1.
What are the key properties of (4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-1'-[5-amino-1-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 511.81 g/mol, XLogP of 4.15, 3 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-(2,2,3,3,3-pentafluoropropyl)pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 163370667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).