[2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate

C37H45ClFN3O5S — CID 58282577

IUPAC[2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)N2CCC(C(=O)N(CCCN3CCC(Cc4ccc(F)cc4)CC3)c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C37H45ClFN3O5S/c1-27-4-12-34(13-5-27)48(45,46)47-26-36(43)41-22-16-31(17-23-41)37(44)42(33-11-6-28(2)35(38)25-33)19-3-18-40-20-14-30(15-21-40)24-29-7-9-32(39)10-8-29/h4-13,25,30-31H,3,14-24,26H2,1-2H3
InChIKeyLXWGFAUFLVDANG-UHFFFAOYSA-N
MW698.30 g/mol
LogP6.42
Rot. Bonds12

About [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate

[2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate (PubChem CID 58282577) has the molecular formula C37H45ClFN3O5S and a molecular weight of 698.30 g/mol. Its IUPAC name is [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate
PubChem CID58282577
Molecular FormulaC37H45ClFN3O5S
Molecular Weight698.30 g/mol
Exact Mass697.28
IUPAC Name[2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCC(=O)N2CCC(C(=O)N(CCCN3CCC(Cc4ccc(F)cc4)CC3)c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C37H45ClFN3O5S/c1-27-4-12-34(13-5-27)48(45,46)47-26-36(43)41-22-16-31(17-23-41)37(44)42(33-11-6-28(2)35(38)25-33)19-3-18-40-20-14-30(15-21-40)24-29-7-9-32(39)10-8-29/h4-13,25,30-31H,3,14-24,26H2,1-2H3
InChIKeyLXWGFAUFLVDANG-UHFFFAOYSA-N
XLogP6.42
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.30
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The IUPAC name of [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate (CID 58282577) is [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The canonical SMILES for [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCC(=O)N2CCC(C(=O)N(CCCN3CCC(Cc4ccc(F)cc4)CC3)c3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
The InChIKey is LXWGFAUFLVDANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFN3O5S/c1-27-4-12-34(13-5-27)48(45,46)47-26-36(43)41-22-16-31(17-23-41)37(44)42(33-11-6-28(2)35(38)25-33)19-3-18-40-20-14-30(15-21-40)24-29-7-9-32(39)10-8-29/h4-13,25,30-31H,3,14-24,26H2,1-2H3.
What are the key properties of [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate?
[2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate has a molecular weight of 698.30 g/mol, XLogP of 6.42, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(3-chloro-4-methylphenyl)-[3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]propyl]carbamoyl]piperidin-1-yl]-2-oxoethyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 58282577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).