[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

C29H23F4N3O5S — CID 56645959

IUPAC[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H23F4N3O5S/c30-21-6-10-23(11-7-21)40-22-8-4-20(5-9-22)26-2-1-3-27(34-26)28(37)35-16-18-36(19-17-35)42(38,39)25-14-12-24(13-15-25)41-29(31,32)33/h1-15H,16-19H2
InChIKeyITDDKHFUYDVCOL-UHFFFAOYSA-N
MW601.58 g/mol
LogP5.73
Rot. Bonds7

About [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone

[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 56645959) has the molecular formula C29H23F4N3O5S and a molecular weight of 601.58 g/mol. Its IUPAC name is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID56645959
Molecular FormulaC29H23F4N3O5S
Molecular Weight601.58 g/mol
Exact Mass601.13
IUPAC Name[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESO=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C29H23F4N3O5S/c30-21-6-10-23(11-7-21)40-22-8-4-20(5-9-22)26-2-1-3-27(34-26)28(37)35-16-18-36(19-17-35)42(38,39)25-14-12-24(13-15-25)41-29(31,32)33/h1-15H,16-19H2
InChIKeyITDDKHFUYDVCOL-UHFFFAOYSA-N
XLogP5.73
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 55.73
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-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The IUPAC name of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone (CID 56645959) is [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is O=C(c1cccc(-c2ccc(Oc3ccc(F)cc3)cc2)n1)N1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is ITDDKHFUYDVCOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O5S/c30-21-6-10-23(11-7-21)40-22-8-4-20(5-9-22)26-2-1-3-27(34-26)28(37)35-16-18-36(19-17-35)42(38,39)25-14-12-24(13-15-25)41-29(31,32)33/h1-15H,16-19H2.
What are the key properties of [6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone?
[6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 601.58 g/mol, XLogP of 5.73, 7 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-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 56645959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).