N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide

C33H34F3N3O5S — CID 162606916

IUPACN-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide
SMILESCCC[C@@H](c1ccc(C(=O)NCCC(O)O)cc1)[C@H](C(=O)Nc1ccc(-c2cnc(C)s2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H34F3N3O5S/c1-3-4-27(21-5-7-24(8-6-21)31(42)37-18-17-29(40)41)30(23-11-15-26(16-12-23)44-33(34,35)36)32(43)39-25-13-9-22(10-14-25)28-19-38-20(2)45-28/h5-16,19,27,29-30,40-41H,3-4,17-18H2,1-2H3,(H,37,42)(H,39,43)/t27-,30+/m0/s1
InChIKeyVMZNGSBBHCOYBK-BHBYDHKZSA-N
MW641.71 g/mol
LogP6.75
Rot. Bonds13

About N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide

N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide (PubChem CID 162606916) has the molecular formula C33H34F3N3O5S and a molecular weight of 641.71 g/mol. Its IUPAC name is N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide.

Molecular Properties

Compound NameN-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide
PubChem CID162606916
Molecular FormulaC33H34F3N3O5S
Molecular Weight641.71 g/mol
Exact Mass641.22
IUPAC NameN-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide
SMILESCCC[C@@H](c1ccc(C(=O)NCCC(O)O)cc1)[C@H](C(=O)Nc1ccc(-c2cnc(C)s2)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H34F3N3O5S/c1-3-4-27(21-5-7-24(8-6-21)31(42)37-18-17-29(40)41)30(23-11-15-26(16-12-23)44-33(34,35)36)32(43)39-25-13-9-22(10-14-25)28-19-38-20(2)45-28/h5-16,19,27,29-30,40-41H,3-4,17-18H2,1-2H3,(H,37,42)(H,39,43)/t27-,30+/m0/s1
InChIKeyVMZNGSBBHCOYBK-BHBYDHKZSA-N
XLogP6.75
TPSA120.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.71
LogP ≤ 56.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[[4-[(3R)-1-oxo-2-[4-(trifluoromethoxy)phenyl]-1-[4-(2,4,6-trimethylphenyl)anilino]hexan-3-yl]benzoyl]amino]propanoic acid;propane
CID 145417716
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-4-(trifluoromethoxy)benzamide
CID 8534106
2-[[4-[2-(4-tert-butylphenyl)-3-oxo-3-[4-(trifluoromethoxy)anilino]propyl]benzoyl]amino]ethanesulfonic acid
CID 88866806
2-phenyl-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 4845915
3-[[4-[2-(4-chlorophenyl)-1-[4-(trifluoromethoxy)phenoxy]hexan-3-yl]benzoyl]amino]propanoic acid
CID 46897217
N-(4-butan-2-ylphenyl)-4-(trifluoromethoxy)benzamide
CID 3323954
3-[[4-[(4-butoxyphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502058
2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 700874
N-[(3R)-3-hydroxy-3-thiophen-3-ylpropyl]-4-(trifluoromethoxy)benzamide
CID 99981283
3-[[4-[1-[4-(4-chloro-2-methylphenyl)phenyl]-1-[4-(trifluoromethoxy)phenyl]pentan-2-yl]benzoyl]amino]propanoic acid;formamide
CID 145417707
3-[[4-[(4-tert-butylphenyl)-[[4-(trifluoromethoxy)phenyl]carbamoylamino]methyl]benzoyl]amino]propanoic acid
CID 22502308
N-[2-(dimethylamino)ethyl]-4-[4-(trifluoromethoxy)anilino]benzamide
CID 66550469

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
The IUPAC name of N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide (CID 162606916) is N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide.
What is the SMILES notation for N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
The canonical SMILES for N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide is CCC[C@@H](c1ccc(C(=O)NCCC(O)O)cc1)[C@H](C(=O)Nc1ccc(-c2cnc(C)s2)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
The InChIKey is VMZNGSBBHCOYBK-BHBYDHKZSA-N. The full InChI is InChI=1S/C33H34F3N3O5S/c1-3-4-27(21-5-7-24(8-6-21)31(42)37-18-17-29(40)41)30(23-11-15-26(16-12-23)44-33(34,35)36)32(43)39-25-13-9-22(10-14-25)28-19-38-20(2)45-28/h5-16,19,27,29-30,40-41H,3-4,17-18H2,1-2H3,(H,37,42)(H,39,43)/t27-,30+/m0/s1.
What are the key properties of N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide?
N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide has a molecular weight of 641.71 g/mol, XLogP of 6.75, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dihydroxypropyl)-4-[(2S,3R)-1-[4-(2-methyl-1,3-thiazol-5-yl)anilino]-1-oxo-2-[4-(trifluoromethoxy)phenyl]hexan-3-yl]benzamide is sourced from PubChem (CID 162606916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).