1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane

C25H34FN3O2S — CID 24736529

IUPAC1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H34FN3O2S/c1-32(30,31)25-6-3-2-5-22(25)20-28-15-11-24(12-16-28)29-14-4-13-27(17-18-29)19-21-7-9-23(26)10-8-21/h2-3,5-10,24H,4,11-20H2,1H3
InChIKeyKLNJAAJMYKPUQR-UHFFFAOYSA-N
MW459.63 g/mol
LogP3.40
Rot. Bonds6

About 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane

1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane (PubChem CID 24736529) has the molecular formula C25H34FN3O2S and a molecular weight of 459.63 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
PubChem CID24736529
Molecular FormulaC25H34FN3O2S
Molecular Weight459.63 g/mol
Exact Mass459.24
IUPAC Name1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane
SMILESCS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C25H34FN3O2S/c1-32(30,31)25-6-3-2-5-22(25)20-28-15-11-24(12-16-28)29-14-4-13-27(17-18-29)19-21-7-9-23(26)10-8-21/h2-3,5-10,24H,4,11-20H2,1H3
InChIKeyKLNJAAJMYKPUQR-UHFFFAOYSA-N
XLogP3.40
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.63
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane (CID 24736529) is 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane is CS(=O)(=O)c1ccccc1CN1CCC(N2CCCN(Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
The InChIKey is KLNJAAJMYKPUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2S/c1-32(30,31)25-6-3-2-5-22(25)20-28-15-11-24(12-16-28)29-14-4-13-27(17-18-29)19-21-7-9-23(26)10-8-21/h2-3,5-10,24H,4,11-20H2,1H3.
What are the key properties of 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane?
1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane has a molecular weight of 459.63 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-4-[1-[(2-methylsulfonylphenyl)methyl]piperidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 24736529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).