4,4,4-trifluoro-N-[(2S,3S)-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

C34H40F3N3O4 — CID 44620220

IUPAC4,4,4-trifluoro-N-[(2S,3S)-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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O
InChIInChI=1S/C34H40F3N3O4/c1-23-19-40(24(2)22-41)33(43)18-28-17-29(38-32(42)15-16-34(35,36)37)13-14-30(28)44-31(23)21-39(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-14,17,23-24,31,41H,15-16,18-22H2,1-3H3,(H,38,42)/t23-,24+,31+/m0/s1
InChIKeyDFSBUGSUDBGGAL-BKZGZDJESA-N
MW611.71 g/mol
LogP5.92
Rot. Bonds10

About 4,4,4-trifluoro-N-[(2S,3S)-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

4,4,4-trifluoro-N-[(2S,3S)-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 (PubChem CID 44620220) has the molecular formula C34H40F3N3O4 and a molecular weight of 611.71 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2S,3S)-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.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2S,3S)-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
PubChem CID44620220
Molecular FormulaC34H40F3N3O4
Molecular Weight611.71 g/mol
Exact Mass611.30
IUPAC Name4,4,4-trifluoro-N-[(2S,3S)-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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O
InChIInChI=1S/C34H40F3N3O4/c1-23-19-40(24(2)22-41)33(43)18-28-17-29(38-32(42)15-16-34(35,36)37)13-14-30(28)44-31(23)21-39(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/h4-14,17,23-24,31,41H,15-16,18-22H2,1-3H3,(H,38,42)/t23-,24+,31+/m0/s1
InChIKeyDFSBUGSUDBGGAL-BKZGZDJESA-N
XLogP5.92
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.71
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4,4,4-trifluoro-N-[(2S,3S)-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 with MolForge

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Related Compounds

Biphenyl-4-carboxylic acid [4-(2-diethylamino-ethoxy)-3-(1-hydroxy-ethyl)-phenyl]-amide
CID 44416480
Biphenyl-4-carboxylic acid [4-(2-diethylamino-ethoxy)-3-ethyl-phenyl]-amide
CID 44416503
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
1-[(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]-3-naphthalen-1-ylurea
CID 44202331
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
N-[4-[2-[di(propan-2-yl)amino]ethoxy]-3-methylphenyl]-4-phenylbenzamide
CID 44416561
N-[(3R,9S,10S)-9-[[benzyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
CID 44503650
N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide
CID 46903879
N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide
CID 46903882
US9789100, Example 8
CID 139208327
US9789100, Example 20
CID 139208338

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2S,3S)-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?
The IUPAC name of 4,4,4-trifluoro-N-[(2S,3S)-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 44620220) is 4,4,4-trifluoro-N-[(2S,3S)-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.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2S,3S)-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?
The canonical SMILES for 4,4,4-trifluoro-N-[(2S,3S)-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 is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)CCC(F)(F)F)cc2CC1=O.
What is the InChIKey of 4,4,4-trifluoro-N-[(2S,3S)-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?
The InChIKey is DFSBUGSUDBGGAL-BKZGZDJESA-N. The full InChI is InChI=1S/C34H40F3N3O4/c1-23-19-40(24(2)22-41)33(43)18-28-17-29(38-32(42)15-16-34(35,36)37)13-14-30(28)44-31(23)21-39(3)20-25-9-11-27(12-10-25)26-7-5-4-6-8-26/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-[(2S,3S)-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?
4,4,4-trifluoro-N-[(2S,3S)-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 has a molecular weight of 611.71 g/mol, XLogP of 5.92, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(2S,3S)-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 is sourced from PubChem (CID 44620220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).