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

C25H24F4N4O6S — CID 118180979

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-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)c1ccc[nH]1)O2)C(F)(F)F
InChIInChI=1S/C25H24F4N4O6S/c1-24(2,25(27,28)29)39-23(35)32-16-7-10-21-20(12-16)33(40(36,37)18-8-5-15(26)6-9-18)14-17(38-21)13-31-22(34)19-4-3-11-30-19/h3-12,17,30H,13-14H2,1-2H3,(H,31,34)(H,32,35)/t17-/m0/s1
InChIKeyIZBLDPZUAMYSDG-KRWDZBQOSA-N
MW584.55 g/mol
LogP4.43
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-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-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180979) has the molecular formula C25H24F4N4O6S and a molecular weight of 584.55 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-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-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180979
Molecular FormulaC25H24F4N4O6S
Molecular Weight584.55 g/mol
Exact Mass584.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-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)c1ccc[nH]1)O2)C(F)(F)F
InChIInChI=1S/C25H24F4N4O6S/c1-24(2,25(27,28)29)39-23(35)32-16-7-10-21-20(12-16)33(40(36,37)18-8-5-15(26)6-9-18)14-17(38-21)13-31-22(34)19-4-3-11-30-19/h3-12,17,30H,13-14H2,1-2H3,(H,31,34)(H,32,35)/t17-/m0/s1
InChIKeyIZBLDPZUAMYSDG-KRWDZBQOSA-N
XLogP4.43
TPSA129.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.55
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-pyrrole-2-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-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180979) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-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-pyrrole-2-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-pyrrole-2-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)c1ccc[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-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is IZBLDPZUAMYSDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F4N4O6S/c1-24(2,25(27,28)29)39-23(35)32-16-7-10-21-20(12-16)33(40(36,37)18-8-5-15(26)6-9-18)14-17(38-21)13-31-22(34)19-4-3-11-30-19/h3-12,17,30H,13-14H2,1-2H3,(H,31,34)(H,32,35)/t17-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-pyrrole-2-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-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 584.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-pyrrole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).