(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C24H23F4N5O6S — CID 118180963

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CNC(=O)c1cnc[nH]1)O2)C(F)(F)F
InChIInChI=1S/C24H23F4N5O6S/c1-23(2,24(26,27)28)39-22(35)32-15-5-8-20-19(9-15)33(40(36,37)17-6-3-14(25)4-7-17)12-16(38-20)10-30-21(34)18-11-29-13-31-18/h3-9,11,13,16H,10,12H2,1-2H3,(H,29,31)(H,30,34)(H,32,35)/t16-/m0/s1
InChIKeyKKEDAJLSBJFNFY-INIZCTEOSA-N
MW585.54 g/mol
LogP3.82
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180963) has the molecular formula C24H23F4N5O6S and a molecular weight of 585.54 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180963
Molecular FormulaC24H23F4N5O6S
Molecular Weight585.54 g/mol
Exact Mass585.13
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CNC(=O)c1cnc[nH]1)O2)C(F)(F)F
InChIInChI=1S/C24H23F4N5O6S/c1-23(2,24(26,27)28)39-22(35)32-15-5-8-20-19(9-15)33(40(36,37)17-6-3-14(25)4-7-17)12-16(38-20)10-30-21(34)18-11-29-13-31-18/h3-9,11,13,16H,10,12H2,1-2H3,(H,29,31)(H,30,34)(H,32,35)/t16-/m0/s1
InChIKeyKKEDAJLSBJFNFY-INIZCTEOSA-N
XLogP3.82
TPSA142.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.54
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180963) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(C)(OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1ccc(F)cc1)C[C@H](CNC(=O)c1cnc[nH]1)O2)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is KKEDAJLSBJFNFY-INIZCTEOSA-N. The full InChI is InChI=1S/C24H23F4N5O6S/c1-23(2,24(26,27)28)39-22(35)32-15-5-8-20-19(9-15)33(40(36,37)17-6-3-14(25)4-7-17)12-16(38-20)10-30-21(34)18-11-29-13-31-18/h3-9,11,13,16H,10,12H2,1-2H3,(H,29,31)(H,30,34)(H,32,35)/t16-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 585.54 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).