1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane

C25H33F3N4O2S — CID 24736999

IUPAC1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane
SMILESO=S(=O)(CCN1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1)c1ccccc1
InChIInChI=1S/C25H33F3N4O2S/c26-25(27,28)24-8-7-21(19-29-24)20-31-13-9-22(10-14-31)32-12-4-11-30(15-16-32)17-18-35(33,34)23-5-2-1-3-6-23/h1-3,5-8,19,22H,4,9-18,20H2
InChIKeyFSWMCOUNKCVYQP-UHFFFAOYSA-N
MW510.63 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane

1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane (PubChem CID 24736999) has the molecular formula C25H33F3N4O2S and a molecular weight of 510.63 g/mol. Its IUPAC name is 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane
PubChem CID24736999
Molecular FormulaC25H33F3N4O2S
Molecular Weight510.63 g/mol
Exact Mass510.23
IUPAC Name1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane
SMILESO=S(=O)(CCN1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1)c1ccccc1
InChIInChI=1S/C25H33F3N4O2S/c26-25(27,28)24-8-7-21(19-29-24)20-31-13-9-22(10-14-31)32-12-4-11-30(15-16-32)17-18-35(33,34)23-5-2-1-3-6-23/h1-3,5-8,19,22H,4,9-18,20H2
InChIKeyFSWMCOUNKCVYQP-UHFFFAOYSA-N
XLogP3.55
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane?
The IUPAC name of 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane (CID 24736999) is 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane.
What is the SMILES notation for 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane?
The canonical SMILES for 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane is O=S(=O)(CCN1CCCN(C2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)CC1)c1ccccc1.
What is the InChIKey of 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane?
The InChIKey is FSWMCOUNKCVYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O2S/c26-25(27,28)24-8-7-21(19-29-24)20-31-13-9-22(10-14-31)32-12-4-11-30(15-16-32)17-18-35(33,34)23-5-2-1-3-6-23/h1-3,5-8,19,22H,4,9-18,20H2.
What are the key properties of 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane?
1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane has a molecular weight of 510.63 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonyl)ethyl]-4-[1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]piperidin-4-yl]-1,4-diazepane is sourced from PubChem (CID 24736999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).