2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C21H23F7N4O4 — CID 154886082

IUPAC2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CCCN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4.2C2HF3O2/c18-16-7-2-1-5-15(16)6-3-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17;2*3-2(4,5)1(6)7/h1-2,4-5,7-9H,3,6,10-14H2;2*(H,6,7)
InChIKeyFAPMEXVJJDFALE-UHFFFAOYSA-N
MW528.43 g/mol
LogP3.64
Rot. Bonds5

About 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)

2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154886082) has the molecular formula C21H23F7N4O4 and a molecular weight of 528.43 g/mol. Its IUPAC name is 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154886082
Molecular FormulaC21H23F7N4O4
Molecular Weight528.43 g/mol
Exact Mass528.16
IUPAC Name2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccccc1CCCN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H21FN4.2C2HF3O2/c18-16-7-2-1-5-15(16)6-3-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17;2*3-2(4,5)1(6)7/h1-2,4-5,7-9H,3,6,10-14H2;2*(H,6,7)
InChIKeyFAPMEXVJJDFALE-UHFFFAOYSA-N
XLogP3.64
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.43
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595807
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]-2-phenoxyethanone
CID 110602312
1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55923113
N-[(2-fluorophenyl)methyl]-N-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 26570181
1-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]butan-1-one
CID 110413324
(4-fluorophenyl)-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]methanone
CID 110413339
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109029805
1-(benzenesulfonyl)-4-[3-(2-fluorophenyl)propyl]piperazine
CID 110602324
1-phenyl-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]pyridazine-3,6-dione
CID 2755061
2-(4-fluorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]acetamide
CID 39540125
4-[4-[2-[(2-fluorobenzoyl)amino]ethyl]piperazin-1-yl]pyridine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 154771495

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 154886082) is 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is Fc1ccccc1CCCN1CCN(c2ncccn2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FAPMEXVJJDFALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4.2C2HF3O2/c18-16-7-2-1-5-15(16)6-3-10-21-11-13-22(14-12-21)17-19-8-4-9-20-17;2*3-2(4,5)1(6)7/h1-2,4-5,7-9H,3,6,10-14H2;2*(H,6,7).
What are the key properties of 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)?
2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 528.43 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154886082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).