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

C29H38F3N3O5 — CID 44504648

IUPAC4,4,4-trifluoro-N-[(2R,3R)-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
SMILESCOc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26+/m1/s1
InChIKeyIUJLOVQYFFXLDN-KYTVRQNUSA-N
MW565.63 g/mol
LogP4.26
Rot. Bonds10

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

4,4,4-trifluoro-N-[(2R,3R)-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 (PubChem CID 44504648) has the molecular formula C29H38F3N3O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(2R,3R)-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.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(2R,3R)-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
PubChem CID44504648
Molecular FormulaC29H38F3N3O5
Molecular Weight565.63 g/mol
Exact Mass565.28
IUPAC Name4,4,4-trifluoro-N-[(2R,3R)-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
SMILESCOc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
InChIInChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26+/m1/s1
InChIKeyIUJLOVQYFFXLDN-KYTVRQNUSA-N
XLogP4.26
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[(2R,3R)-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?
The IUPAC name of 4,4,4-trifluoro-N-[(2R,3R)-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 44504648) is 4,4,4-trifluoro-N-[(2R,3R)-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.
What is the SMILES notation for 4,4,4-trifluoro-N-[(2R,3R)-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?
The canonical SMILES for 4,4,4-trifluoro-N-[(2R,3R)-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 is COc1ccc(CN(C)C[C@@H]2Oc3ccc(NC(=O)CCC(F)(F)F)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[(2R,3R)-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?
The InChIKey is IUJLOVQYFFXLDN-KYTVRQNUSA-N. The full InChI is InChI=1S/C29H38F3N3O5/c1-19-15-35(20(2)18-36)28(38)14-22-13-23(33-27(37)11-12-29(30,31)32)7-10-25(22)40-26(19)17-34(3)16-21-5-8-24(39-4)9-6-21/h5-10,13,19-20,26,36H,11-12,14-18H2,1-4H3,(H,33,37)/t19-,20-,26+/m1/s1.
What are the key properties of 4,4,4-trifluoro-N-[(2R,3R)-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?
4,4,4-trifluoro-N-[(2R,3R)-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 has a molecular weight of 565.63 g/mol, XLogP of 4.26, 10 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,3R)-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 is sourced from PubChem (CID 44504648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).