1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate

C24H22ClF3N4O2 — CID 156866320

IUPAC1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C24H22ClF3N4O2/c1-15(34-23(33)24(26,27)28)16-8-11-32(12-9-16)21-13-20(17-4-6-19(25)7-5-17)30-22(31-21)18-3-2-10-29-14-18/h2-7,10,13-16H,8-9,11-12H2,1H3
InChIKeyAQKILFXGIDWURB-UHFFFAOYSA-N
MW490.91 g/mol
LogP5.57
Rot. Bonds5

About 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate

1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate (PubChem CID 156866320) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate
PubChem CID156866320
Molecular FormulaC24H22ClF3N4O2
Molecular Weight490.91 g/mol
Exact Mass490.14
IUPAC Name1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)C1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)CC1
InChIInChI=1S/C24H22ClF3N4O2/c1-15(34-23(33)24(26,27)28)16-8-11-32(12-9-16)21-13-20(17-4-6-19(25)7-5-17)30-22(31-21)18-3-2-10-29-14-18/h2-7,10,13-16H,8-9,11-12H2,1H3
InChIKeyAQKILFXGIDWURB-UHFFFAOYSA-N
XLogP5.57
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.91
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate with MolForge

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Related Compounds

5-(4-Chlorophenyl)-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 44423524
Tert-butyl 4-[5-[2-[6-amino-5-(4-chlorophenyl)pyrimidin-4-yl]ethynyl]-2-pyridinyl]piperazine-1-carboxylate
CID 44423527
N-[2-(4-chlorophenyl)ethyl]-2-propan-2-yl-7-[3-(trifluoromethyl)pyridin-2-yl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 24784680
methyl N-[5-[(2-chloro-6-fluorophenyl)methyl]-6-propyl-2-pyridin-2-ylpyrimidin-4-yl]-N-methylcarbamate
CID 73349013
US12325701, Example 146.
CID 168679093
US12325701, Example 39.
CID 168678985
US12325701, Example 139.
CID 168679086
Ethyl 1-[2-[[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]phenyl]piperidine-4-carboxylate
CID 2811591
4-[4-(4-Chlorophenyl)-6-pyridin-4-ylpyrimidin-2-yl]morpholine
CID 44390920
4-(4-Chlorophenyl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 172433433
N-[(4-chlorophenyl)methyl]-N-methyl-6-(5-methyl-2-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 59346467
US12325701, Example 49.
CID 168678995

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate (CID 156866320) is 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)C1CCN(c2cc(-c3ccc(Cl)cc3)nc(-c3cccnc3)n2)CC1.
What is the InChIKey of 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate?
The InChIKey is AQKILFXGIDWURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-15(34-23(33)24(26,27)28)16-8-11-32(12-9-16)21-13-20(17-4-6-19(25)7-5-17)30-22(31-21)18-3-2-10-29-14-18/h2-7,10,13-16H,8-9,11-12H2,1H3.
What are the key properties of 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate?
1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate has a molecular weight of 490.91 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(4-chlorophenyl)-2-pyridin-3-ylpyrimidin-4-yl]piperidin-4-yl]ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 156866320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).