1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide

C22H29F3N2O5S — CID 85096921

IUPAC1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide
SMILESCc1cccc(-c2nc(COC3CCCC(OCCCNS(=O)(=O)C(F)(F)F)C3)c(C)o2)c1
InChIInChI=1S/C22H29F3N2O5S/c1-15-6-3-7-17(12-15)21-27-20(16(2)32-21)14-31-19-9-4-8-18(13-19)30-11-5-10-26-33(28,29)22(23,24)25/h3,6-7,12,18-19,26H,4-5,8-11,13-14H2,1-2H3
InChIKeyMHDQKTPSJIQCGC-UHFFFAOYSA-N
MW490.54 g/mol
LogP4.63
Rot. Bonds10

About 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide

1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide (PubChem CID 85096921) has the molecular formula C22H29F3N2O5S and a molecular weight of 490.54 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide
PubChem CID85096921
Molecular FormulaC22H29F3N2O5S
Molecular Weight490.54 g/mol
Exact Mass490.17
IUPAC Name1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide
SMILESCc1cccc(-c2nc(COC3CCCC(OCCCNS(=O)(=O)C(F)(F)F)C3)c(C)o2)c1
InChIInChI=1S/C22H29F3N2O5S/c1-15-6-3-7-17(12-15)21-27-20(16(2)32-21)14-31-19-9-4-8-18(13-19)30-11-5-10-26-33(28,29)22(23,24)25/h3,6-7,12,18-19,26H,4-5,8-11,13-14H2,1-2H3
InChIKeyMHDQKTPSJIQCGC-UHFFFAOYSA-N
XLogP4.63
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 142676390
4-[[(1S,3R)-3-(3-azidopropoxy)cyclohexyl]oxymethyl]-5-methyl-2-(3-methylphenyl)-1,3-oxazole
CID 59820042
2-hydroxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 70809233
5-methyl-2-(3-methylphenyl)-4-[[(1R,3S)-3-prop-2-enoxycyclohexyl]oxymethyl]-1,3-oxazole
CID 66888542
3-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]-5-(trifluoromethyl)thiophene-2-carboxylic acid
CID 67461757
(2S)-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659267
5-methyl-2-(3-methylphenyl)-4-[(3-prop-2-enylcyclohexyl)oxymethyl]-1,3-oxazole
CID 58763373
ethyl 2-[[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxymethyl]prop-2-enoate
CID 59659186
ethyl 2-methyl-6-[2-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethoxy]benzoate
CID 59820046
1-[2-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxyethyl]-5-methylsulfonylindole-2-carboxylic acid
CID 67463581
3-[(1R,3S)-3-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxy-2-propoxypropanoic acid
CID 59659280
2-but-2-ynoxy-3-[(1R,3S)-3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropanoic acid
CID 59659261

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide (CID 85096921) is 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide is Cc1cccc(-c2nc(COC3CCCC(OCCCNS(=O)(=O)C(F)(F)F)C3)c(C)o2)c1.
What is the InChIKey of 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide?
The InChIKey is MHDQKTPSJIQCGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N2O5S/c1-15-6-3-7-17(12-15)21-27-20(16(2)32-21)14-31-19-9-4-8-18(13-19)30-11-5-10-26-33(28,29)22(23,24)25/h3,6-7,12,18-19,26H,4-5,8-11,13-14H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide?
1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide has a molecular weight of 490.54 g/mol, XLogP of 4.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[3-[3-[[5-methyl-2-(3-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]oxypropyl]methanesulfonamide is sourced from PubChem (CID 85096921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).