[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate

C23H26F3N3O4S — CID 25055227

IUPAC[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCN(c2cccc3c2C[C@@H](NC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC3)CC1
InChIInChI=1S/C23H26F3N3O4S/c1-28-11-13-29(14-12-28)21-4-2-3-16-5-8-18(15-20(16)21)27-22(30)17-6-9-19(10-7-17)33-34(31,32)23(24,25)26/h2-4,6-7,9-10,18H,5,8,11-15H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyYABHVRJKXNUIGN-SFHVURJKSA-N
MW497.54 g/mol
LogP2.95
Rot. Bonds5

About [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate

[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 25055227) has the molecular formula C23H26F3N3O4S and a molecular weight of 497.54 g/mol. Its IUPAC name is [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
PubChem CID25055227
Molecular FormulaC23H26F3N3O4S
Molecular Weight497.54 g/mol
Exact Mass497.16
IUPAC Name[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCN(c2cccc3c2C[C@@H](NC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC3)CC1
InChIInChI=1S/C23H26F3N3O4S/c1-28-11-13-29(14-12-28)21-4-2-3-16-5-8-18(15-20(16)21)27-22(30)17-6-9-19(10-7-17)33-34(31,32)23(24,25)26/h2-4,6-7,9-10,18H,5,8,11-15H2,1H3,(H,27,30)/t18-/m0/s1
InChIKeyYABHVRJKXNUIGN-SFHVURJKSA-N
XLogP2.95
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.54
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
CID 25054728
4-(4-hydroxyphenyl)-N-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 18475734
N-[(2R)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-pyrrol-1-ylbenzamide
CID 54551314
4-(4-ethylphenyl)-N-[(2R)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 54131278
2-methyl-N-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 18475786
2-methyl-N-[(2R)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 54135218
N-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-6-propan-2-yloxypyridine-3-carboxamide
CID 74422312
6-cyclopentyloxy-N-[8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]pyridine-3-carboxamide
CID 74421931
N-[(2R)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]butanamide
CID 54468521
N-[8-(4-ethylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
CID 18475701
4-chloro-N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]benzamide
CID 18622549
N-[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]-4-propan-2-yloxybenzamide
CID 25054984

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate (CID 25055227) is [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate is CN1CCN(c2cccc3c2C[C@@H](NC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CC3)CC1.
What is the InChIKey of [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is YABHVRJKXNUIGN-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26F3N3O4S/c1-28-11-13-29(14-12-28)21-4-2-3-16-5-8-18(15-20(16)21)27-22(30)17-6-9-19(10-7-17)33-34(31,32)23(24,25)26/h2-4,6-7,9-10,18H,5,8,11-15H2,1H3,(H,27,30)/t18-/m0/s1.
What are the key properties of [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
[4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 497.54 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 25055227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).