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

C30H26F3N3O3 — CID 23186573

IUPAC[3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccncc1C(c1ccc(O)cc1)c1ccc(O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H26F3N3O3/c31-30(32,33)22-2-1-3-23(18-22)35-14-16-36(17-15-35)29(39)26-12-13-34-19-27(26)28(20-4-8-24(37)9-5-20)21-6-10-25(38)11-7-21/h1-13,18-19,28,37-38H,14-17H2
InChIKeyNXFQIUINZOKBSX-UHFFFAOYSA-N
MW533.55 g/mol
LogP5.65
Rot. Bonds5

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

[3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 23186573) has the molecular formula C30H26F3N3O3 and a molecular weight of 533.55 g/mol. Its IUPAC name is [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID23186573
Molecular FormulaC30H26F3N3O3
Molecular Weight533.55 g/mol
Exact Mass533.19
IUPAC Name[3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccncc1C(c1ccc(O)cc1)c1ccc(O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C30H26F3N3O3/c31-30(32,33)22-2-1-3-23(18-22)35-14-16-36(17-15-35)29(39)26-12-13-34-19-27(26)28(20-4-8-24(37)9-5-20)21-6-10-25(38)11-7-21/h1-13,18-19,28,37-38H,14-17H2
InChIKeyNXFQIUINZOKBSX-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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Related Compounds

N-(2-hydroxy-5-phenylphenyl)-4-{[(pyridin-3-ylmethyl)amino]methyl}benzamide
CID 25159049
N-(2-hydroxy-5-phenylphenyl)-4-[(pyridin-4-ylamino)methyl]benzamide
CID 25159052
N-(2-hydroxy-5-phenylphenyl)-4-({[1-(pyridin-4-yl)ethyl]amino}methyl)benzamide
CID 25218547
N-[1-[(4-hydroxyphenyl)methyl]piperidin-4-yl]-4-pentyl-N-[(4-pyridin-3-ylphenyl)methyl]benzamide
CID 10302679
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-3-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
CID 46178613
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-5-hydroxyphenyl)pyridine-2-carboxamide
CID 59226456
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 136194020
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-5-fluoro-6-(2-fluoro-4-hydroxyphenyl)pyridine-2-carboxamide
CID 136194023
N-[4-[(1R,3S)-3-aminocyclohexyl]-3-pyridinyl]-6-(2,6-difluoro-4-hydroxyphenyl)-5-fluoropyridine-2-carboxamide
CID 136194026
2,6-Difluoro-4-[4-[3-(4-methylpiperazin-1-yl)phenyl]-3-pyridinyl]phenol
CID 122186024
4-[3-(3,5-difluoro-4-hydroxyphenyl)-4-pyridinyl]-N-methylbenzamide
CID 122186028
(3-Hydroxyphenyl)-[4-[[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methyl]piperidin-1-yl]methanone
CID 168284481

Frequently Asked Questions

What is the IUPAC name of [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 23186573) is [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccncc1C(c1ccc(O)cc1)c1ccc(O)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is NXFQIUINZOKBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N3O3/c31-30(32,33)22-2-1-3-23(18-22)35-14-16-36(17-15-35)29(39)26-12-13-34-19-27(26)28(20-4-8-24(37)9-5-20)21-6-10-25(38)11-7-21/h1-13,18-19,28,37-38H,14-17H2.
What are the key properties of [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[3-[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 [3-[bis(4-hydroxyphenyl)methyl]-4-pyridinyl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 23186573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).