[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate

C22H24F3N3O5S — CID 25054728

IUPAC[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CO3)CC1
InChIInChI=1S/C22H24F3N3O5S/c1-27-9-11-28(12-10-27)19-3-2-4-20-18(19)13-16(14-32-20)26-21(29)15-5-7-17(8-6-15)33-34(30,31)22(23,24)25/h2-8,16H,9-14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyHMQAEXXQHUTTNA-INIZCTEOSA-N
MW499.51 g/mol
LogP2.40
Rot. Bonds5

About [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate

[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate (PubChem CID 25054728) has the molecular formula C22H24F3N3O5S and a molecular weight of 499.51 g/mol. Its IUPAC name is [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
PubChem CID25054728
Molecular FormulaC22H24F3N3O5S
Molecular Weight499.51 g/mol
Exact Mass499.14
IUPAC Name[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate
SMILESCN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CO3)CC1
InChIInChI=1S/C22H24F3N3O5S/c1-27-9-11-28(12-10-27)19-3-2-4-20-18(19)13-16(14-32-20)26-21(29)15-5-7-17(8-6-15)33-34(30,31)22(23,24)25/h2-8,16H,9-14H2,1H3,(H,26,29)/t16-/m0/s1
InChIKeyHMQAEXXQHUTTNA-INIZCTEOSA-N
XLogP2.40
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.51
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate (CID 25054728) is [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate is CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OS(=O)(=O)C(F)(F)F)cc2)CO3)CC1.
What is the InChIKey of [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
The InChIKey is HMQAEXXQHUTTNA-INIZCTEOSA-N. The full InChI is InChI=1S/C22H24F3N3O5S/c1-27-9-11-28(12-10-27)19-3-2-4-20-18(19)13-16(14-32-20)26-21(29)15-5-7-17(8-6-15)33-34(30,31)22(23,24)25/h2-8,16H,9-14H2,1H3,(H,26,29)/t16-/m0/s1.
What are the key properties of [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate?
[4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate has a molecular weight of 499.51 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(3S)-5-(4-methylpiperazin-1-yl)-3,4-dihydro-2H-chromen-3-yl]carbamoyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 25054728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).