(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

C21H24F5N5O6S — CID 118164817

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NCC1CN(S(=O)(=O)c2cn[nH]c2CC(F)F)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C21H24F5N5O6S/c1-11(32)27-8-13-10-31(38(34,35)17-9-28-30-14(17)7-18(22)23)15-6-12(4-5-16(15)36-13)29-19(33)37-20(2,3)21(24,25)26/h4-6,9,13,18H,7-8,10H2,1-3H3,(H,27,32)(H,28,30)(H,29,33)
InChIKeyVZAXMKCAMLOXSS-UHFFFAOYSA-N
MW569.51 g/mol
LogP3.20
Rot. Bonds8

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 118164817) has the molecular formula C21H24F5N5O6S and a molecular weight of 569.51 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-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-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID118164817
Molecular FormulaC21H24F5N5O6S
Molecular Weight569.51 g/mol
Exact Mass569.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
SMILESCC(=O)NCC1CN(S(=O)(=O)c2cn[nH]c2CC(F)F)c2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2O1
InChIInChI=1S/C21H24F5N5O6S/c1-11(32)27-8-13-10-31(38(34,35)17-9-28-30-14(17)7-18(22)23)15-6-12(4-5-16(15)36-13)29-19(33)37-20(2,3)21(24,25)26/h4-6,9,13,18H,7-8,10H2,1-3H3,(H,27,32)(H,28,30)(H,29,33)
InChIKeyVZAXMKCAMLOXSS-UHFFFAOYSA-N
XLogP3.20
TPSA142.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-[(5-fluoro-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122627487
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123961118
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(1-cyclopropyl-3-methylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123663397
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180746
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(5-cyano-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180918
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-imidazo[1,2-a]pyridin-3-ylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181062
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(3-ethoxy-4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181054
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-(5-methyl-2-propylpyrazol-3-yl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123996898
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[(5-amino-2-methyl-5-oxopentanoyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123297292
tert-butyl N-[(2S)-2-(acetamidomethyl)-4-[(2-chloro-5-methyl-3-pyridinyl)sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180793
(1,1,1-trifluoro-2-phenylpropan-2-yl) N-[(2S)-2-(acetamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181077
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-[[[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylamino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 122616144

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-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-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 118164817) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-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-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-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-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is CC(=O)NCC1CN(S(=O)(=O)c2cn[nH]c2CC(F)F)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-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is VZAXMKCAMLOXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F5N5O6S/c1-11(32)27-8-13-10-31(38(34,35)17-9-28-30-14(17)7-18(22)23)15-6-12(4-5-16(15)36-13)29-19(33)37-20(2,3)21(24,25)26/h4-6,9,13,18H,7-8,10H2,1-3H3,(H,27,32)(H,28,30)(H,29,33).
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 569.51 g/mol, XLogP of 3.20, 8 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-[2-(acetamidomethyl)-4-[[5-(2,2-difluoroethyl)-1H-pyrazol-4-yl]sulfonyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118164817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).