[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride

C18H26ClF3N2O4S — CID 87084293

IUPAC[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
SMILESC[C@@H](C(=O)NCCCN1CCCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H25F3N2O4S.ClH/c1-14(17(24)22-10-5-13-23-11-3-2-4-12-23)15-6-8-16(9-7-15)27-28(25,26)18(19,20)21;/h6-9,14H,2-5,10-13H2,1H3,(H,22,24);1H/t14-;/m1./s1
InChIKeyXBXBNPDHWNYSSP-PFEQFJNWSA-N
MW458.93 g/mol
LogP3.43
Rot. Bonds8

About [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride

[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride (PubChem CID 87084293) has the molecular formula C18H26ClF3N2O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Name[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
PubChem CID87084293
Molecular FormulaC18H26ClF3N2O4S
Molecular Weight458.93 g/mol
Exact Mass458.13
IUPAC Name[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
SMILESC[C@@H](C(=O)NCCCN1CCCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl
InChIInChI=1S/C18H25F3N2O4S.ClH/c1-14(17(24)22-10-5-13-23-11-3-2-4-12-23)15-6-8-16(9-7-15)27-28(25,26)18(19,20)21;/h6-9,14H,2-5,10-13H2,1H3,(H,22,24);1H/t14-;/m1./s1
InChIKeyXBXBNPDHWNYSSP-PFEQFJNWSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride
CID 87084546
[4-[(2R)-1-oxo-1-(2-pyrrolidin-1-ylethylamino)propan-2-yl]phenyl] trifluoromethanesulfonate
CID 11234806
2-methyl-3-[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl]propanoic acid
CID 11667656
(2R)-2-(4-fluorophenoxy)-N-(3-piperidin-1-ylpropyl)butanamide
CID 28576885
2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 71064255
(2R)-2-[4-(2-methylpropyl)phenyl]-N-(2-piperidin-1-ylethyl)propanamide
CID 25019144
2-(4-methoxyphenyl)sulfanyl-N-(3-piperidin-1-ylpropyl)propanamide
CID 132760895
N-(3-pyrrolidin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propanamide
CID 133162658
(2S)-N-(3-piperidin-1-ylpropyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100569512
(2R)-2-(6-methoxynaphthalen-2-yl)-N-(3-morpholin-4-ylpropyl)propanamide
CID 95247391
1-[4-(1-aminoethyl)phenyl]-3-(3-pyrrolidin-1-ylpropyl)urea
CID 62993591
3-amino-2-methyl-N-(3-piperidin-1-ylpropyl)butanamide;dihydrochloride
CID 120502610

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The IUPAC name of [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride (CID 87084293) is [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride is C[C@@H](C(=O)NCCCN1CCCCC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.Cl.
What is the InChIKey of [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
The InChIKey is XBXBNPDHWNYSSP-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H25F3N2O4S.ClH/c1-14(17(24)22-10-5-13-23-11-3-2-4-12-23)15-6-8-16(9-7-15)27-28(25,26)18(19,20)21;/h6-9,14H,2-5,10-13H2,1H3,(H,22,24);1H/t14-;/m1./s1.
What are the key properties of [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride?
[4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride has a molecular weight of 458.93 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2R)-1-oxo-1-(3-piperidin-1-ylpropylamino)propan-2-yl]phenyl] trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 87084293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).