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

C23H22F4N6O6S — CID 118180672

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-1,2,4-triazole-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)c1ncn[nH]1)O2)C(F)(F)F
InChIInChI=1S/C23H22F4N6O6S/c1-22(2,23(25,26)27)39-21(35)31-14-5-8-18-17(9-14)33(40(36,37)16-6-3-13(24)4-7-16)11-15(38-18)10-28-20(34)19-29-12-30-32-19/h3-9,12,15H,10-11H2,1-2H3,(H,28,34)(H,31,35)(H,29,30,32)/t15-/m0/s1
InChIKeySWTPMIFABAMAKQ-HNNXBMFYSA-N
MW586.52 g/mol
LogP3.22
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-1,2,4-triazole-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-1,2,4-triazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180672) has the molecular formula C23H22F4N6O6S and a molecular weight of 586.52 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-1,2,4-triazole-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-1,2,4-triazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180672
Molecular FormulaC23H22F4N6O6S
Molecular Weight586.52 g/mol
Exact Mass586.13
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-1,2,4-triazole-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)c1ncn[nH]1)O2)C(F)(F)F
InChIInChI=1S/C23H22F4N6O6S/c1-22(2,23(25,26)27)39-21(35)31-14-5-8-18-17(9-14)33(40(36,37)16-6-3-13(24)4-7-16)11-15(38-18)10-28-20(34)19-29-12-30-32-19/h3-9,12,15H,10-11H2,1-2H3,(H,28,34)(H,31,35)(H,29,30,32)/t15-/m0/s1
InChIKeySWTPMIFABAMAKQ-HNNXBMFYSA-N
XLogP3.22
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.52
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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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-1,2,4-triazole-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-1,2,4-triazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180672) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-1,2,4-triazole-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-1,2,4-triazole-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-1,2,4-triazole-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)c1ncn[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-1,2,4-triazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is SWTPMIFABAMAKQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H22F4N6O6S/c1-22(2,23(25,26)27)39-21(35)31-14-5-8-18-17(9-14)33(40(36,37)16-6-3-13(24)4-7-16)11-15(38-18)10-28-20(34)19-29-12-30-32-19/h3-9,12,15H,10-11H2,1-2H3,(H,28,34)(H,31,35)(H,29,30,32)/t15-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-1,2,4-triazole-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-1,2,4-triazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 586.52 g/mol, XLogP of 3.22, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-1,2,4-triazole-5-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).