3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide

C27H27F2N3O5S — CID 91105152

IUPAC3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide
SMILESCOC(c1cccc(C(N)=O)c1)S(=O)(=O)N1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O5S/c1-36-27(21-4-2-3-20(17-21)26(30)33)38(34,35)32-15-13-24(14-16-32)31-37-25(18-5-9-22(28)10-6-18)19-7-11-23(29)12-8-19/h2-13,17,25,27,31H,14-16H2,1H3,(H2,30,33)
InChIKeyPZRCTOYHORYSIV-UHFFFAOYSA-N
MW543.59 g/mol
LogP3.94
Rot. Bonds10

About 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide

3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide (PubChem CID 91105152) has the molecular formula C27H27F2N3O5S and a molecular weight of 543.59 g/mol. Its IUPAC name is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide.

Molecular Properties

Compound Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide
PubChem CID91105152
Molecular FormulaC27H27F2N3O5S
Molecular Weight543.59 g/mol
Exact Mass543.16
IUPAC Name3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide
SMILESCOC(c1cccc(C(N)=O)c1)S(=O)(=O)N1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N3O5S/c1-36-27(21-4-2-3-20(17-21)26(30)33)38(34,35)32-15-13-24(14-16-32)31-37-25(18-5-9-22(28)10-6-18)19-7-11-23(29)12-8-19/h2-13,17,25,27,31H,14-16H2,1H3,(H2,30,33)
InChIKeyPZRCTOYHORYSIV-UHFFFAOYSA-N
XLogP3.94
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.59
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide?
The IUPAC name of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide (CID 91105152) is 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide.
What is the SMILES notation for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide?
The canonical SMILES for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide is COC(c1cccc(C(N)=O)c1)S(=O)(=O)N1CC=C(NOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide?
The InChIKey is PZRCTOYHORYSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N3O5S/c1-36-27(21-4-2-3-20(17-21)26(30)33)38(34,35)32-15-13-24(14-16-32)31-37-25(18-5-9-22(28)10-6-18)19-7-11-23(29)12-8-19/h2-13,17,25,27,31H,14-16H2,1H3,(H2,30,33).
What are the key properties of 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide?
3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide has a molecular weight of 543.59 g/mol, XLogP of 3.94, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(4-fluorophenyl)methoxyamino]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl-methoxymethyl]benzamide is sourced from PubChem (CID 91105152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).