[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

C22H24ClFN8O — CID 90600394

IUPAC[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClFN8O/c23-18-11-17(1-2-19(18)24)29-7-9-31(10-8-29)22(33)16-3-5-30(6-4-16)20-12-21(27-14-26-20)32-15-25-13-28-32/h1-2,11-16H,3-10H2
InChIKeyAHURYDLLCQSUKJ-UHFFFAOYSA-N
MW470.94 g/mol
LogP2.41
Rot. Bonds4

About [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone

[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (PubChem CID 90600394) has the molecular formula C22H24ClFN8O and a molecular weight of 470.94 g/mol. Its IUPAC name is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
PubChem CID90600394
Molecular FormulaC22H24ClFN8O
Molecular Weight470.94 g/mol
Exact Mass470.17
IUPAC Name[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCN(c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C22H24ClFN8O/c23-18-11-17(1-2-19(18)24)29-7-9-31(10-8-29)22(33)16-3-5-30(6-4-16)20-12-21(27-14-26-20)32-15-25-13-28-32/h1-2,11-16H,3-10H2
InChIKeyAHURYDLLCQSUKJ-UHFFFAOYSA-N
XLogP2.41
TPSA83.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.94
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone with MolForge

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Related Compounds

(4-phenylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600264
1-[4-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]phenyl]ethanone
CID 90600458
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600537
1-[4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazin-1-yl]ethanone
CID 90600379
4-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 90600459
(4-methylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600249
(4-ethylpiperazin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600260
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600269
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600565
(4-benzylpiperidin-1-yl)-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone
CID 90600251
N-(2-chlorophenyl)-1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 90600326
[4-(2-chlorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyridazin-3-yl]piperidin-4-yl]methanone
CID 90601308

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone (CID 90600394) is [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is O=C(C1CCN(c2cc(-n3cncn3)ncn2)CC1)N1CCN(c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
The InChIKey is AHURYDLLCQSUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClFN8O/c23-18-11-17(1-2-19(18)24)29-7-9-31(10-8-29)22(33)16-3-5-30(6-4-16)20-12-21(27-14-26-20)32-15-25-13-28-32/h1-2,11-16H,3-10H2.
What are the key properties of [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone?
[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone has a molecular weight of 470.94 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-fluorophenyl)piperazin-1-yl]-[1-[6-(1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 90600394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).