2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol

C22H22F2N3O+ — CID 117071998

IUPAC2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol
SMILESC[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIInChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3/p+1
InChIKeyIKUFKDGKRLMXEX-UHFFFAOYSA-O
MW382.43 g/mol
LogP2.73
Rot. Bonds3

About 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol

2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol (PubChem CID 117071998) has the molecular formula C22H22F2N3O+ and a molecular weight of 382.43 g/mol. Its IUPAC name is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol.

Molecular Properties

Compound Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol
PubChem CID117071998
Molecular FormulaC22H22F2N3O+
Molecular Weight382.43 g/mol
Exact Mass382.17
IUPAC Name2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol
SMILESC[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIInChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3/p+1
InChIKeyIKUFKDGKRLMXEX-UHFFFAOYSA-O
XLogP2.73
TPSA40.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol?
The IUPAC name of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol (CID 117071998) is 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol.
What is the SMILES notation for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol?
The canonical SMILES for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol is C[NH+]1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1.
What is the InChIKey of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol?
The InChIKey is IKUFKDGKRLMXEX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21F2N3O/c1-26-8-10-27(11-9-26)17-4-2-15(3-5-17)18-6-7-25-14-19(18)16-12-20(23)22(28)21(24)13-16/h2-7,12-14,28H,8-11H2,1H3/p+1.
What are the key properties of 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol?
2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol has a molecular weight of 382.43 g/mol, XLogP of 2.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-4-[4-[4-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-pyridinyl]phenol is sourced from PubChem (CID 117071998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).