2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde

C17H14F6N4O2 — CID 121404786

IUPAC2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)14-11(10-28)9-24-15(25-14)27-7-5-26(6-8-27)12-1-3-13(4-2-12)29-17(21,22)23/h1-4,9-10H,5-8H2
InChIKeyKAYPUCREYZRLLO-UHFFFAOYSA-N
MW420.31 g/mol
LogP3.53
Rot. Bonds4

About 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde

2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde (PubChem CID 121404786) has the molecular formula C17H14F6N4O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde
PubChem CID121404786
Molecular FormulaC17H14F6N4O2
Molecular Weight420.31 g/mol
Exact Mass420.10
IUPAC Name2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde
SMILESO=Cc1cnc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc1C(F)(F)F
InChIInChI=1S/C17H14F6N4O2/c18-16(19,20)14-11(10-28)9-24-15(25-14)27-7-5-26(6-8-27)12-1-3-13(4-2-12)29-17(21,22)23/h1-4,9-10H,5-8H2
InChIKeyKAYPUCREYZRLLO-UHFFFAOYSA-N
XLogP3.53
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-cyclopropyl-5-methyl-2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]pyrimidine
CID 145096210
2-[6-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-3-pyridinyl]acetaldehyde
CID 121404733
2-[4-[4-(trifluoromethoxy)anilino]piperidin-1-yl]pyrimidine-5-carbaldehyde
CID 121404793
2-piperidin-1-yl-5-[4-(trifluoromethoxy)phenyl]pyrimidine
CID 3537747
1-[4-(trifluoromethoxy)phenyl]piperazine;hydrochloride
CID 86767631
4-deuterio-1-[4-(trifluoromethoxy)phenyl]piperidine
CID 175691853
4-(4-methoxyphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-1-carboxamide
CID 18285766
ethane;6-[2-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]pyridine-3-carbaldehyde
CID 145096231
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazole-3-carbaldehyde
CID 126645592
N-(2-piperidin-1-ylpyrimidin-5-yl)-4-(trifluoromethoxy)benzamide
CID 122298622
5-(4-methyl-2-piperidin-1-ylpyrimidin-5-yl)-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-3-one
CID 66504431

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
The IUPAC name of 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde (CID 121404786) is 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
The canonical SMILES for 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde is O=Cc1cnc(N2CCN(c3ccc(OC(F)(F)F)cc3)CC2)nc1C(F)(F)F.
What is the InChIKey of 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
The InChIKey is KAYPUCREYZRLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F6N4O2/c18-16(19,20)14-11(10-28)9-24-15(25-14)27-7-5-26(6-8-27)12-1-3-13(4-2-12)29-17(21,22)23/h1-4,9-10H,5-8H2.
What are the key properties of 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde?
2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde has a molecular weight of 420.31 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]-4-(trifluoromethyl)pyrimidine-5-carbaldehyde is sourced from PubChem (CID 121404786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).