[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone

C27H23FN4O4S — CID 56646349

IUPAC[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C27H23FN4O4S/c28-21-8-12-23(13-9-21)36-22-10-6-20(7-11-22)25-4-1-5-26(30-25)27(33)31-15-17-32(18-16-31)37(34,35)24-3-2-14-29-19-24/h1-14,19H,15-18H2
InChIKeyQIWPYOTWFPQUMF-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.22
Rot. Bonds6

About [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone

[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 56646349) has the molecular formula C27H23FN4O4S and a molecular weight of 518.57 g/mol. Its IUPAC name is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
PubChem CID56646349
Molecular FormulaC27H23FN4O4S
Molecular Weight518.57 g/mol
Exact Mass518.14
IUPAC Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1
InChIInChI=1S/C27H23FN4O4S/c28-21-8-12-23(13-9-21)36-22-10-6-20(7-11-22)25-4-1-5-26(30-25)27(33)31-15-17-32(18-16-31)37(34,35)24-3-2-14-29-19-24/h1-14,19H,15-18H2
InChIKeyQIWPYOTWFPQUMF-UHFFFAOYSA-N
XLogP4.22
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone (CID 56646349) is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone is O=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2cccnc2)CC1.
What is the InChIKey of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is QIWPYOTWFPQUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4S/c28-21-8-12-23(13-9-21)36-22-10-6-20(7-11-22)25-4-1-5-26(30-25)27(33)31-15-17-32(18-16-31)37(34,35)24-3-2-14-29-19-24/h1-14,19H,15-18H2.
What are the key properties of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone?
[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 518.57 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-pyridin-3-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 56646349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).