(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

C27H31F4N3O6S — CID 118180670

IUPAC(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
SMILESCC1(C(=O)NC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)CCCC1
InChIInChI=1S/C27H31F4N3O6S/c1-25(2,27(29,30)31)40-24(36)33-18-8-11-22-21(14-18)34(41(37,38)20-9-6-17(28)7-10-20)16-19(39-22)15-32-23(35)26(3)12-4-5-13-26/h6-11,14,19H,4-5,12-13,15-16H2,1-3H3,(H,32,35)(H,33,36)/t19-/m1/s1
InChIKeyDHGDSEYPWRREJS-LJQANCHMSA-N
MW601.62 g/mol
LogP5.37
Rot. Bonds7

About (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

(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 (PubChem CID 118180670) has the molecular formula C27H31F4N3O6S and a molecular weight of 601.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID118180670
Molecular FormulaC27H31F4N3O6S
Molecular Weight601.62 g/mol
Exact Mass601.19
IUPAC Name(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
SMILESCC1(C(=O)NC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)CCCC1
InChIInChI=1S/C27H31F4N3O6S/c1-25(2,27(29,30)31)40-24(36)33-18-8-11-22-21(14-18)34(41(37,38)20-9-6-17(28)7-10-20)16-19(39-22)15-32-23(35)26(3)12-4-5-13-26/h6-11,14,19H,4-5,12-13,15-16H2,1-3H3,(H,32,35)(H,33,36)/t19-/m1/s1
InChIKeyDHGDSEYPWRREJS-LJQANCHMSA-N
XLogP5.37
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.62
LogP ≤ 55.37
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-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-[(2S)-2-[[(3,3-difluorocyclobutanecarbonyl)amino]methyl]-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 140747569
(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-[(pyrrolidin-1-ylsulfonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118187248
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(2S)-4-(3-chloro-4-fluorophenyl)sulfonyl-2-[[(1-hydroxycyclobutanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181113
(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-[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-[[(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-[(1H-imidazole-2-carbonylamino)methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 118181035
(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-[(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C(=O)NC[C@@H]2CN(S(=O)(=O)c3ccc(F)cc3)c3cc(NC(=O)OC(C)(C)C(F)(F)F)ccc3O2)CCCC1.
What is the InChIKey of (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?
The InChIKey is DHGDSEYPWRREJS-LJQANCHMSA-N. The full InChI is InChI=1S/C27H31F4N3O6S/c1-25(2,27(29,30)31)40-24(36)33-18-8-11-22-21(14-18)34(41(37,38)20-9-6-17(28)7-10-20)16-19(39-22)15-32-23(35)26(3)12-4-5-13-26/h6-11,14,19H,4-5,12-13,15-16H2,1-3H3,(H,32,35)(H,33,36)/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 601.62 g/mol, XLogP of 5.37, 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-[(2R)-4-(4-fluorophenyl)sulfonyl-2-[[(1-methylcyclopentanecarbonyl)amino]methyl]-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate is sourced from PubChem (CID 118180670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).