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

C30H27Cl2F4N3O2 — CID 90654435

IUPAC(3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@@H]2CN(CCc3ccc(Cl)cc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26Cl2FN3.C2HF3O2/c29-22-7-1-19(2-8-22)13-15-34-16-14-25(26(18-34)20-5-11-24(31)12-6-20)28-17-27(32-33-28)21-3-9-23(30)10-4-21;3-2(4,5)1(6)7/h1-12,17,25-26H,13-16,18H2,(H,32,33);(H,6,7)/t25-,26+;/m1./s1
InChIKeyOPRNFWIUKJGKDK-QGLFPKSOSA-N
MW608.46 g/mol
LogP7.97
Rot. Bonds6

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

(3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 90654435) has the molecular formula C30H27Cl2F4N3O2 and a molecular weight of 608.46 g/mol. Its IUPAC name is (3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID90654435
Molecular FormulaC30H27Cl2F4N3O2
Molecular Weight608.46 g/mol
Exact Mass607.14
IUPAC Name(3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@@H]2CN(CCc3ccc(Cl)cc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26Cl2FN3.C2HF3O2/c29-22-7-1-19(2-8-22)13-15-34-16-14-25(26(18-34)20-5-11-24(31)12-6-20)28-17-27(32-33-28)21-3-9-23(30)10-4-21;3-2(4,5)1(6)7/h1-12,17,25-26H,13-16,18H2,(H,32,33);(H,6,7)/t25-,26+;/m1./s1
InChIKeyOPRNFWIUKJGKDK-QGLFPKSOSA-N
XLogP7.97
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.46
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

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
1-(2-Chloro-benzyl)-4-[5-(4-chloro-phenyl)-1H-pyrazol-3-yl]-piperidine
CID 10691523
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
1-(3-Chloro-benzyl)-4-[5-(4-chloro-phenyl)-1H-pyrazol-3-yl]-piperidine
CID 10786367
4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 71237709
(3R*,4R*)-4-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-3-(4-fluorophenyl)piperidine trifluoroacetate salt
CID 71238213
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-4-phenyl-1-(2-phenylethyl)piperidine;2,2,2-trifluoroacetic acid
CID 86276235
CID 90654436
CID 90654436

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (3R,4R)-1-[2-(4-chlorophenyl)ethyl]-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)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid is Fc1ccc([C@@H]2CN(CCc3ccc(Cl)cc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is OPRNFWIUKJGKDK-QGLFPKSOSA-N. The full InChI is InChI=1S/C28H26Cl2FN3.C2HF3O2/c29-22-7-1-19(2-8-22)13-15-34-16-14-25(26(18-34)20-5-11-24(31)12-6-20)28-17-27(32-33-28)21-3-9-23(30)10-4-21;3-2(4,5)1(6)7/h1-12,17,25-26H,13-16,18H2,(H,32,33);(H,6,7)/t25-,26+;/m1./s1.
What are the key properties of (3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid?
(3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 608.46 g/mol, XLogP of 7.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(4-chlorophenyl)ethyl]-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90654435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).