N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide

C28H42F3N3O4 — CID 44502154

IUPACN-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CCCCC1
InChIInChI=1S/C28H42F3N3O4/c1-19-15-34(20(2)18-35)27(37)14-22-13-23(32-26(36)11-12-28(29,30)31)9-10-24(22)38-25(19)17-33(3)16-21-7-5-4-6-8-21/h9-10,13,19-21,25,35H,4-8,11-12,14-18H2,1-3H3,(H,32,36)/t19-,20-,25-/m0/s1
InChIKeyQWXRHIYBUIAQKO-RLSLOFABSA-N
MW541.66 g/mol
LogP4.63
Rot. Bonds9

About N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide

N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide (PubChem CID 44502154) has the molecular formula C28H42F3N3O4 and a molecular weight of 541.66 g/mol. Its IUPAC name is N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
PubChem CID44502154
Molecular FormulaC28H42F3N3O4
Molecular Weight541.66 g/mol
Exact Mass541.31
IUPAC NameN-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
SMILESC[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CCCCC1
InChIInChI=1S/C28H42F3N3O4/c1-19-15-34(20(2)18-35)27(37)14-22-13-23(32-26(36)11-12-28(29,30)31)9-10-24(22)38-25(19)17-33(3)16-21-7-5-4-6-8-21/h9-10,13,19-21,25,35H,4-8,11-12,14-18H2,1-3H3,(H,32,36)/t19-,20-,25-/m0/s1
InChIKeyQWXRHIYBUIAQKO-RLSLOFABSA-N
XLogP4.63
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide with MolForge

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Related Compounds

6-[3-(4-Acetylaminophenoxy)-2-hydroxypropylamino]-N-(4-trifluoromethylphenyl)heptanamide
CID 14485410
5-acetamido-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methyl-2,3-dihydrobenzofuran-2-carboxamide
CID 44405141
6-acetamido-N-((S)-2-((S)-3-hydroxypyrrolidin-1-yl)-1-phenylethyl)-N-methylchroman-2-carboxamide
CID 44405145
N-(2-aminophenyl)-4-[[[(2R,3S)-9-(dimethylamino)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzamide
CID 44507247
(6R)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
CID 14485412
(6S)-6-[[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
CID 14485414
(6R)-6-[[(2R)-3-(4-acetamidophenoxy)-2-hydroxypropyl]amino]-N-[4-(trifluoromethyl)phenyl]heptanamide
CID 14485416
N-[(2R,3S)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
CID 44202524
ethyl 7-[[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]amino]-7-oxoheptanoate
CID 44202531
1-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
CID 44202596
4,4,4-trifluoro-N-[(2R,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44202797
1-[(2R,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-cyclohexylurea
CID 44202828

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide (CID 44502154) is N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)CCC(F)(F)F)ccc2O[C@H]1CN(C)CC1CCCCC1.
What is the InChIKey of N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide?
The InChIKey is QWXRHIYBUIAQKO-RLSLOFABSA-N. The full InChI is InChI=1S/C28H42F3N3O4/c1-19-15-34(20(2)18-35)27(37)14-22-13-23(32-26(36)11-12-28(29,30)31)9-10-24(22)38-25(19)17-33(3)16-21-7-5-4-6-8-21/h9-10,13,19-21,25,35H,4-8,11-12,14-18H2,1-3H3,(H,32,36)/t19-,20-,25-/m0/s1.
What are the key properties of N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide?
N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide has a molecular weight of 541.66 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-2-[[cyclohexylmethyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 44502154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).