[[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite

C23H28FN3O2S — CID 167002853

IUPAC[[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite
SMILESCCN(CC)Cc1ccc(-c2ccc(SN3CC=C(C(=O)NOF)CC3)cc2)cc1
InChIInChI=1S/C23H28FN3O2S/c1-3-26(4-2)17-18-5-7-19(8-6-18)20-9-11-22(12-10-20)30-27-15-13-21(14-16-27)23(28)25-29-24/h5-13H,3-4,14-17H2,1-2H3,(H,25,28)
InChIKeyQPSGBDNROYKEMW-UHFFFAOYSA-N
MW429.56 g/mol
LogP4.77
Rot. Bonds9

About [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite

[[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite (PubChem CID 167002853) has the molecular formula C23H28FN3O2S and a molecular weight of 429.56 g/mol. Its IUPAC name is [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite.

Molecular Properties

Compound Name[[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite
PubChem CID167002853
Molecular FormulaC23H28FN3O2S
Molecular Weight429.56 g/mol
Exact Mass429.19
IUPAC Name[[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite
SMILESCCN(CC)Cc1ccc(-c2ccc(SN3CC=C(C(=O)NOF)CC3)cc2)cc1
InChIInChI=1S/C23H28FN3O2S/c1-3-26(4-2)17-18-5-7-19(8-6-18)20-9-11-22(12-10-20)30-27-15-13-21(14-16-27)23(28)25-29-24/h5-13H,3-4,14-17H2,1-2H3,(H,25,28)
InChIKeyQPSGBDNROYKEMW-UHFFFAOYSA-N
XLogP4.77
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite?
The IUPAC name of [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite (CID 167002853) is [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite.
What is the SMILES notation for [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite?
The canonical SMILES for [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite is CCN(CC)Cc1ccc(-c2ccc(SN3CC=C(C(=O)NOF)CC3)cc2)cc1.
What is the InChIKey of [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite?
The InChIKey is QPSGBDNROYKEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2S/c1-3-26(4-2)17-18-5-7-19(8-6-18)20-9-11-22(12-10-20)30-27-15-13-21(14-16-27)23(28)25-29-24/h5-13H,3-4,14-17H2,1-2H3,(H,25,28).
What are the key properties of [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite?
[[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite has a molecular weight of 429.56 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[4-[4-(diethylaminomethyl)phenyl]phenyl]sulfanyl-3,6-dihydro-2H-pyridine-4-carbonyl]amino] hypofluorite is sourced from PubChem (CID 167002853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).