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

C34H40F3N3O5 — CID 44503896

IUPAC4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O
InChIInChI=1S/C34H40F3N3O5/c1-23-19-40(24(2)22-41)33(43)18-26-17-27(38-32(42)15-16-34(35,36)37)11-14-30(26)45-31(23)21-39(3)20-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-14,17,23-24,31,41H,15-16,18-22H2,1-3H3,(H,38,42)/t23-,24+,31-/m0/s1
InChIKeyJUFFYBBKNFKMBH-JLELKNTQSA-N
MW627.70 g/mol
LogP6.04
Rot. Bonds11

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

4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide (PubChem CID 44503896) has the molecular formula C34H40F3N3O5 and a molecular weight of 627.70 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
PubChem CID44503896
Molecular FormulaC34H40F3N3O5
Molecular Weight627.70 g/mol
Exact Mass627.29
IUPAC Name4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
SMILESC[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O
InChIInChI=1S/C34H40F3N3O5/c1-23-19-40(24(2)22-41)33(43)18-26-17-27(38-32(42)15-16-34(35,36)37)11-14-30(26)45-31(23)21-39(3)20-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-14,17,23-24,31,41H,15-16,18-22H2,1-3H3,(H,38,42)/t23-,24+,31-/m0/s1
InChIKeyJUFFYBBKNFKMBH-JLELKNTQSA-N
XLogP6.04
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.70
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-[(2S,3R)-2-[[benzyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4,4,4-trifluorobutanamide
CID 44500528
4,4,4-trifluoro-N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44500809
4,4,4-trifluoro-N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44618085
4-(dimethylamino)-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44502994
4,4,4-trifluoro-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide
CID 44503309
N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide
CID 44500958
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-morpholin-4-ylpropanamide
CID 44502857
N'-(2-aminophenyl)-N-[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]heptanediamide
CID 44507262
N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclohexanecarboxamide
CID 44501676
1-(1,3-benzodioxol-5-yl)-3-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 134830029
1-(1,3-benzodioxol-5-yl)-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44501414
N-[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]methanesulfonamide
CID 44501463

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide (CID 44503896) is 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(Oc3ccccc3)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O.
What is the InChIKey of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?
The InChIKey is JUFFYBBKNFKMBH-JLELKNTQSA-N. The full InChI is InChI=1S/C34H40F3N3O5/c1-23-19-40(24(2)22-41)33(43)18-26-17-27(38-32(42)15-16-34(35,36)37)11-14-30(26)45-31(23)21-39(3)20-25-9-12-29(13-10-25)44-28-7-5-4-6-8-28/h4-14,17,23-24,31,41H,15-16,18-22H2,1-3H3,(H,38,42)/t23-,24+,31-/m0/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide?
4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide has a molecular weight of 627.70 g/mol, XLogP of 6.04, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2R,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]butanamide is sourced from PubChem (CID 44503896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).