[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C29H26FN3O3 — CID 18950562

IUPAC[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H26FN3O3/c30-23-5-7-24(8-6-23)32-15-17-33(18-16-32)29(36)22-13-14-31-27(19-22)28(20-1-9-25(34)10-2-20)21-3-11-26(35)12-4-21/h1-14,19,28,34-35H,15-18H2
InChIKeyJKIIYZCIEOHIBE-UHFFFAOYSA-N
MW483.54 g/mol
LogP4.77
Rot. Bonds5

About [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 18950562) has the molecular formula C29H26FN3O3 and a molecular weight of 483.54 g/mol. Its IUPAC name is [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID18950562
Molecular FormulaC29H26FN3O3
Molecular Weight483.54 g/mol
Exact Mass483.20
IUPAC Name[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESO=C(c1ccnc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H26FN3O3/c30-23-5-7-24(8-6-23)32-15-17-33(18-16-32)29(36)22-13-14-31-27(19-22)28(20-1-9-25(34)10-2-20)21-3-11-26(35)12-4-21/h1-14,19,28,34-35H,15-18H2
InChIKeyJKIIYZCIEOHIBE-UHFFFAOYSA-N
XLogP4.77
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.54
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 18950562) is [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is O=C(c1ccnc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is JKIIYZCIEOHIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN3O3/c30-23-5-7-24(8-6-23)32-15-17-33(18-16-32)29(36)22-13-14-31-27(19-22)28(20-1-9-25(34)10-2-20)21-3-11-26(35)12-4-21/h1-14,19,28,34-35H,15-18H2.
What are the key properties of [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 483.54 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 18950562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).