[4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone

C30H24F6N4O2 — CID 87780599

IUPAC[4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ncccn2)cc1)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H24F6N4O2/c31-29(32,33)23-8-2-20(3-9-23)26(21-4-10-24(11-5-21)30(34,35)36)39-16-18-40(19-17-39)27(41)22-6-12-25(13-7-22)42-28-37-14-1-15-38-28/h1-15,26H,16-19H2
InChIKeyWLLKIBSJIFDMPY-UHFFFAOYSA-N
MW586.54 g/mol
LogP6.85
Rot. Bonds6

About [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone

[4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone (PubChem CID 87780599) has the molecular formula C30H24F6N4O2 and a molecular weight of 586.54 g/mol. Its IUPAC name is [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone
PubChem CID87780599
Molecular FormulaC30H24F6N4O2
Molecular Weight586.54 g/mol
Exact Mass586.18
IUPAC Name[4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone
SMILESO=C(c1ccc(Oc2ncccn2)cc1)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C30H24F6N4O2/c31-29(32,33)23-8-2-20(3-9-23)26(21-4-10-24(11-5-21)30(34,35)36)39-16-18-40(19-17-39)27(41)22-6-12-25(13-7-22)42-28-37-14-1-15-38-28/h1-15,26H,16-19H2
InChIKeyWLLKIBSJIFDMPY-UHFFFAOYSA-N
XLogP6.85
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.54
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-methylpiperidin-1-yl)-(4-pyrimidin-2-yloxyphenyl)methanone
CID 70702933
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
pyrrolidin-1-yl-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 78824899
(4-methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone chloride
CID 53350752
[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 9378917
(4-pyridin-2-ylpiperazin-1-yl)-[4-[4-(trifluoromethyl)phenyl]phenyl]methanone
CID 15950861
(4-phenoxyphenyl)-[4-(pyridine-4-carbonyl)piperazin-1-yl]methanone
CID 71944089
2-phenoxy-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]ethanone
CID 110364837
4-[4-[1-(4-phenoxyphenyl)ethyl]piperazine-1-carbonyl]benzoic acid
CID 2771225
[4-(thiophen-2-ylmethyl)piperazin-1-yl]-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]methanone
CID 24547998
(E)-3-pyridin-2-yl-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 87024792
[4-(4-bromobenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108534348

Frequently Asked Questions

What is the IUPAC name of [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone?
The IUPAC name of [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone (CID 87780599) is [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone?
The canonical SMILES for [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone is O=C(c1ccc(Oc2ncccn2)cc1)N1CCN(C(c2ccc(C(F)(F)F)cc2)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone?
The InChIKey is WLLKIBSJIFDMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O2/c31-29(32,33)23-8-2-20(3-9-23)26(21-4-10-24(11-5-21)30(34,35)36)39-16-18-40(19-17-39)27(41)22-6-12-25(13-7-22)42-28-37-14-1-15-38-28/h1-15,26H,16-19H2.
What are the key properties of [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone?
[4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone has a molecular weight of 586.54 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-(4-pyrimidin-2-yloxyphenyl)methanone is sourced from PubChem (CID 87780599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).