(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C22H26F5N5O6S — CID 118180877

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)N[C@H](C)[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C22H26F5N5O6S/c1-11(28-13(3)33)17-9-32(39(35,36)18-10-31(19(23)24)30-12(18)2)15-8-14(6-7-16(15)37-17)29-20(34)38-21(4,5)22(25,26)27/h6-8,10-11,17,19H,9H2,1-5H3,(H,28,33)(H,29,34)/t11-,17-/m1/s1
InChIKeyWTQRQVLKIGCWQE-PIGZYNQJSA-N
MW583.54 g/mol
LogP3.96
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118180877) has the molecular formula C22H26F5N5O6S and a molecular weight of 583.54 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118180877
Molecular FormulaC22H26F5N5O6S
Molecular Weight583.54 g/mol
Exact Mass583.15
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)N[C@H](C)[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C22H26F5N5O6S/c1-11(28-13(3)33)17-9-32(39(35,36)18-10-31(19(23)24)30-12(18)2)15-8-14(6-7-16(15)37-17)29-20(34)38-21(4,5)22(25,26)27/h6-8,10-11,17,19H,9H2,1-5H3,(H,28,33)(H,29,34)/t11-,17-/m1/s1
InChIKeyWTQRQVLKIGCWQE-PIGZYNQJSA-N
XLogP3.96
TPSA131.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.54
LogP ≤ 53.96
H-Bond Donors ≤ 52
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-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118180877) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.
What is the SMILES notation for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)N[C@H](C)[C@H]1CN(S(=O)(=O)c2cn(C(F)F)nc2C)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is WTQRQVLKIGCWQE-PIGZYNQJSA-N. The full InChI is InChI=1S/C22H26F5N5O6S/c1-11(28-13(3)33)17-9-32(39(35,36)18-10-31(19(23)24)30-12(18)2)15-8-14(6-7-16(15)37-17)29-20(34)38-21(4,5)22(25,26)27/h6-8,10-11,17,19H,9H2,1-5H3,(H,28,33)(H,29,34)/t11-,17-/m1/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 583.54 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 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-[(2R)-2-[(1R)-1-acetamidoethyl]-4-[1-(difluoromethyl)-3-methylpyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).