(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid

C22H20ClF4N3O2 — CID 71238213

IUPAC(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@@H]2CNCC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19ClFN3.C2HF3O2/c21-15-5-1-14(2-6-15)19-11-20(25-24-19)17-9-10-23-12-18(17)13-3-7-16(22)8-4-13;3-2(4,5)1(6)7/h1-8,11,17-18,23H,9-10,12H2,(H,24,25);(H,6,7)/t17-,18+;/m1./s1
InChIKeyFABOGVUKLMRVPI-URBRKQAFSA-N
MW469.87 g/mol
LogP5.36
Rot. Bonds3

About (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid

(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 71238213) has the molecular formula C22H20ClF4N3O2 and a molecular weight of 469.87 g/mol. Its IUPAC name is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID71238213
Molecular FormulaC22H20ClF4N3O2
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@@H]2CNCC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19ClFN3.C2HF3O2/c21-15-5-1-14(2-6-15)19-11-20(25-24-19)17-9-10-23-12-18(17)13-3-7-16(22)8-4-13;3-2(4,5)1(6)7/h1-8,11,17-18,23H,9-10,12H2,(H,24,25);(H,6,7)/t17-,18+;/m1./s1
InChIKeyFABOGVUKLMRVPI-URBRKQAFSA-N
XLogP5.36
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
CID 449126
4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-1-[(4-chlorophenyl)methyl]piperidine
CID 3746693
1-Benzyl-4-[5-(4-chloro-phenyl)-1H-pyrazol-3-yl]-piperidine
CID 10594113
1-Benzyl-3-[5-(4-chloro-phenyl)-1H-pyrazol-3-yl]-piperidine
CID 10617946
4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-phenethyl-piperidine
CID 10618874
4-[5-(4-Chloro-phenyl)-1H-pyrazol-3-yl]-1-(3-phenyl-propyl)-piperidine
CID 10738530
1-(Cyclohexylmethyl)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]piperidine
CID 10760813
4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71237709
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 86276235
(3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
CID 90654435
CID 90654436
CID 90654436
CID 90654456
CID 90654456

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid (CID 71238213) is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid is Fc1ccc([C@@H]2CNCC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is FABOGVUKLMRVPI-URBRKQAFSA-N. The full InChI is InChI=1S/C20H19ClFN3.C2HF3O2/c21-15-5-1-14(2-6-15)19-11-20(25-24-19)17-9-10-23-12-18(17)13-3-7-16(22)8-4-13;3-2(4,5)1(6)7/h1-8,11,17-18,23H,9-10,12H2,(H,24,25);(H,6,7)/t17-,18+;/m1./s1.
What are the key properties of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 469.87 g/mol, XLogP of 5.36, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71238213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).