[3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate

C20H31F3N2O6S — CID 143729754

IUPAC[3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate
SMILESCC[C@H](CNC)N(C(=O)c1cc(OCCCOC)cc(OS(=O)(=O)C(F)(F)F)c1)C(C)C
InChIInChI=1S/C20H31F3N2O6S/c1-6-16(13-24-4)25(14(2)3)19(26)15-10-17(30-9-7-8-29-5)12-18(11-15)31-32(27,28)20(21,22)23/h10-12,14,16,24H,6-9,13H2,1-5H3/t16-/m1/s1
InChIKeyHNGNIENNOAZZDL-MRXNPFEDSA-N
MW484.54 g/mol
LogP3.18
Rot. Bonds13

About [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate

[3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 143729754) has the molecular formula C20H31F3N2O6S and a molecular weight of 484.54 g/mol. Its IUPAC name is [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate
PubChem CID143729754
Molecular FormulaC20H31F3N2O6S
Molecular Weight484.54 g/mol
Exact Mass484.19
IUPAC Name[3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate
SMILESCC[C@H](CNC)N(C(=O)c1cc(OCCCOC)cc(OS(=O)(=O)C(F)(F)F)c1)C(C)C
InChIInChI=1S/C20H31F3N2O6S/c1-6-16(13-24-4)25(14(2)3)19(26)15-10-17(30-9-7-8-29-5)12-18(11-15)31-32(27,28)20(21,22)23/h10-12,14,16,24H,6-9,13H2,1-5H3/t16-/m1/s1
InChIKeyHNGNIENNOAZZDL-MRXNPFEDSA-N
XLogP3.18
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3,5-dimethoxyphenoxy)propyl]-2-methyl-3-(methylamino)propanamide
CID 119820871
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
3-(3-methoxypropoxy)-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119500932
3-[2-(dimethylamino)ethylcarbamoyl]-5-(trifluoromethylsulfonyloxy)benzoic acid;methyl trifluoromethanesulfonate
CID 158145520
N-[(2R)-butan-2-yl]-4-[2-fluoro-5-(methylsulfanylamino)phenyl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814300
4-[5-(2-aminoacetyl)-2-fluorophenyl]-N-[(2R)-butan-2-yl]-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
CID 143814114
3-butoxy-5-(4-methylhexoxy)benzoic acid
CID 145448613
3-hexoxy-5-(4-methylpentoxy)benzoic acid
CID 145448614
3-bromo-5-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103406961
2-[cyclopropyl-[3-(3-methoxypropoxy)benzoyl]amino]propanoic acid
CID 119202865
dimethyl 4-(trifluoromethylsulfonyloxy)pyridine-2,6-dicarboxylate
CID 10712378
N-[2-(methylamino)propyl]-3,5-bis(2,2,2-trifluoroethoxy)benzamide;hydrochloride
CID 120829439

Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate (CID 143729754) is [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate is CC[C@H](CNC)N(C(=O)c1cc(OCCCOC)cc(OS(=O)(=O)C(F)(F)F)c1)C(C)C.
What is the InChIKey of [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HNGNIENNOAZZDL-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H31F3N2O6S/c1-6-16(13-24-4)25(14(2)3)19(26)15-10-17(30-9-7-8-29-5)12-18(11-15)31-32(27,28)20(21,22)23/h10-12,14,16,24H,6-9,13H2,1-5H3/t16-/m1/s1.
What are the key properties of [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate?
[3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 484.54 g/mol, XLogP of 3.18, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxypropoxy)-5-[[(2R)-1-(methylamino)butan-2-yl]-propan-2-ylcarbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 143729754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).