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

C25H25F6N3O6S — CID 140747569

IUPAC(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-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)C1CC(F)(F)C1)O2)C(F)(F)F
InChIInChI=1S/C25H25F6N3O6S/c1-23(2,25(29,30)31)40-22(36)33-16-5-8-20-19(9-16)34(41(37,38)18-6-3-15(26)4-7-18)13-17(39-20)12-32-21(35)14-10-24(27,28)11-14/h3-9,14,17H,10-13H2,1-2H3,(H,32,35)(H,33,36)/t17-/m0/s1
InChIKeyROFFWMQZBSXXOL-KRWDZBQOSA-N
MW609.55 g/mol
LogP4.83
Rot. Bonds7

About (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (PubChem CID 140747569) has the molecular formula C25H25F6N3O6S and a molecular weight of 609.55 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate.

Molecular Properties

Compound Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
PubChem CID140747569
Molecular FormulaC25H25F6N3O6S
Molecular Weight609.55 g/mol
Exact Mass609.14
IUPAC Name(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-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)C1CC(F)(F)C1)O2)C(F)(F)F
InChIInChI=1S/C25H25F6N3O6S/c1-23(2,25(29,30)31)40-22(36)33-16-5-8-20-19(9-16)34(41(37,38)18-6-3-15(26)4-7-18)13-17(39-20)12-32-21(35)14-10-24(27,28)11-14/h3-9,14,17H,10-13H2,1-2H3,(H,32,35)(H,33,36)/t17-/m0/s1
InChIKeyROFFWMQZBSXXOL-KRWDZBQOSA-N
XLogP4.83
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.55
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methoxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180668
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(trifluoromethylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180698
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[[(3-methyloxetane-3-carbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180898
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2R)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylcyclopentanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118180670
(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
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187248
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(benzenesulfonamidomethyl)-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 123445082
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181035
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[(3-hydroxyazetidin-1-yl)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187509
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(4-fluorophenyl)sulfonyl-2-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187295
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3,4-difluorophenyl)sulfonyl-2-[[[(1R,2S)-2-fluorocyclopropanecarbonyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181123
(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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate (CID 140747569) is (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)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-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The canonical SMILES for (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-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)C1CC(F)(F)C1)O2)C(F)(F)F.
What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
The InChIKey is ROFFWMQZBSXXOL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25F6N3O6S/c1-23(2,25(29,30)31)40-22(36)33-16-5-8-20-19(9-16)34(41(37,38)18-6-3-15(26)4-7-18)13-17(39-20)12-32-21(35)14-10-24(27,28)11-14/h3-9,14,17H,10-13H2,1-2H3,(H,32,35)(H,33,36)/t17-/m0/s1.
What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate?
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate has a molecular weight of 609.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 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)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 140747569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).