[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C30H26F3N3O3 — CID 18950559

IUPAC[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccnc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H26F3N3O3/c31-30(32,33)23-2-1-3-24(19-23)35-14-16-36(17-15-35)29(39)22-12-13-34-27(18-22)28(20-4-8-25(37)9-5-20)21-6-10-26(38)11-7-21/h1-13,18-19,28,37-38H,14-17H2
InChIKeyDLGBJXRRTSUDNF-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.65
Rot. Bonds5

About [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 18950559) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID18950559
Molecular FormulaC30H26F3N3O3
Molecular Weight533.55 g/mol
Exact Mass533.19
IUPAC Name[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccnc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H26F3N3O3/c31-30(32,33)23-2-1-3-24(19-23)35-14-16-36(17-15-35)29(39)22-12-13-34-27(18-22)28(20-4-8-25(37)9-5-20)21-6-10-26(38)11-7-21/h1-13,18-19,28,37-38H,14-17H2
InChIKeyDLGBJXRRTSUDNF-UHFFFAOYSA-N
XLogP5.65
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 55.65
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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 18950559) is [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccnc(C(c2ccc(O)cc2)c2ccc(O)cc2)c1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is DLGBJXRRTSUDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c31-30(32,33)23-2-1-3-24(19-23)35-14-16-36(17-15-35)29(39)22-12-13-34-27(18-22)28(20-4-8-25(37)9-5-20)21-6-10-26(38)11-7-21/h1-13,18-19,28,37-38H,14-17H2.
What are the key properties of [2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[2-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 533.55 g/mol, XLogP of 5.65, 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-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18950559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).