(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

C23H18ClF4N5O3 — CID 169109241

IUPAC(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3n[nH]c(Cc4cccc(C(F)(F)F)c4)n3)C2)O1
InChIInChI=1S/C23H18ClF4N5O3/c24-14-5-6-15-17(18(14)25)22(36-21(35)29-15)7-2-8-33(11-22)20(34)19-30-16(31-32-19)10-12-3-1-4-13(9-12)23(26,27)28/h1,3-6,9H,2,7-8,10-11H2,(H,29,35)(H,30,31,32)/t22-/m0/s1
InChIKeyWVTMNWRNFUZNOD-QFIPXVFZSA-N
MW523.87 g/mol
LogP4.90
Rot. Bonds3

About (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one

(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (PubChem CID 169109241) has the molecular formula C23H18ClF4N5O3 and a molecular weight of 523.87 g/mol. Its IUPAC name is (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.

Molecular Properties

Compound Name(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
PubChem CID169109241
Molecular FormulaC23H18ClF4N5O3
Molecular Weight523.87 g/mol
Exact Mass523.10
IUPAC Name(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
SMILESO=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3n[nH]c(Cc4cccc(C(F)(F)F)c4)n3)C2)O1
InChIInChI=1S/C23H18ClF4N5O3/c24-14-5-6-15-17(18(14)25)22(36-21(35)29-15)7-2-8-33(11-22)20(34)19-30-16(31-32-19)10-12-3-1-4-13(9-12)23(26,27)28/h1,3-6,9H,2,7-8,10-11H2,(H,29,35)(H,30,31,32)/t22-/m0/s1
InChIKeyWVTMNWRNFUZNOD-QFIPXVFZSA-N
XLogP4.90
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.87
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one with MolForge

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Related Compounds

(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
(4R)-6-chloro-5-fluoro-1'-[1-[(3-methylsulfonylphenyl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109308
(4R)-6-chloro-1'-[1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 170056214
(4R)-6-chloro-5-fluoro-1'-[1-[(1-oxo-2,3-dihydroisoindol-5-yl)methyl]pyrazole-4-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109270
(E)-2-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-3-ethoxyprop-2-enenitrile
CID 163370683
N-[(2S)-1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-4-(5-oxo-1H-1,2,4-triazol-4-yl)benzamide
CID 126568241
(4R)-6-chloro-1'-[1-(3,4-dihydro-1H-isochromen-7-ylmethyl)pyrazole-4-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 169109286
(4R)-1'-[5-amino-1-[2-(4-chlorophenoxy)ethyl]pyrazole-4-carbonyl]-6-chloro-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 163370622
tert-butyl 2-[1-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-yl]-1-oxo-3-phenylpropan-2-yl]-5-(methoxycarbonylamino)indole-1-carboxylate
CID 118472270
(4R)-6-chloro-1'-[5-[(1S)-1-chloropropyl]-2-(2-trimethylsilylethoxymethyl)-1,2,4-triazole-3-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 172632586
2-[(4S)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-yl]pyridine-4-carboxylic acid
CID 165133737
1'-[2-[1-chloro-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]-1H-imidazole-5-carbonyl]-5-fluorospiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one
CID 171068643

Frequently Asked Questions

What is the IUPAC name of (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The IUPAC name of (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one (CID 169109241) is (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one.
What is the SMILES notation for (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The canonical SMILES for (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is O=C1Nc2ccc(Cl)c(F)c2[C@@]2(CCCN(C(=O)c3n[nH]c(Cc4cccc(C(F)(F)F)c4)n3)C2)O1.
What is the InChIKey of (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
The InChIKey is WVTMNWRNFUZNOD-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3/c24-14-5-6-15-17(18(14)25)22(36-21(35)29-15)7-2-8-33(11-22)20(34)19-30-16(31-32-19)10-12-3-1-4-13(9-12)23(26,27)28/h1,3-6,9H,2,7-8,10-11H2,(H,29,35)(H,30,31,32)/t22-/m0/s1.
What are the key properties of (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one?
(4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one has a molecular weight of 523.87 g/mol, XLogP of 4.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-chloro-5-fluoro-1'-[5-[[3-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazole-3-carbonyl]spiro[1H-3,1-benzoxazine-4,3'-piperidine]-2-one is sourced from PubChem (CID 169109241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).