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

C25H23ClF7N3O2 — CID 90654441

IUPAC(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@@H]2CN(CCC(F)(F)F)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClF4N3.C2HF3O2/c24-17-5-1-16(2-6-17)21-13-22(30-29-21)19-9-11-31(12-10-23(26,27)28)14-20(19)15-3-7-18(25)8-4-15;3-2(4,5)1(6)7/h1-8,13,19-20H,9-12,14H2,(H,29,30);(H,6,7)/t19-,20+;/m1./s1
InChIKeyRNPWNLOJHOFXCW-FDOHDBATSA-N
MW565.92 g/mol
LogP7.03
Rot. Bonds5

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

(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid (PubChem CID 90654441) has the molecular formula C25H23ClF7N3O2 and a molecular weight of 565.92 g/mol. Its IUPAC name is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid
PubChem CID90654441
Molecular FormulaC25H23ClF7N3O2
Molecular Weight565.92 g/mol
Exact Mass565.14
IUPAC Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid
SMILESFc1ccc([C@@H]2CN(CCC(F)(F)F)CC[C@H]2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22ClF4N3.C2HF3O2/c24-17-5-1-16(2-6-17)21-13-22(30-29-21)19-9-11-31(12-10-23(26,27)28)14-20(19)15-3-7-18(25)8-4-15;3-2(4,5)1(6)7/h1-8,13,19-20H,9-12,14H2,(H,29,30);(H,6,7)/t19-,20+;/m1./s1
InChIKeyRNPWNLOJHOFXCW-FDOHDBATSA-N
XLogP7.03
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.92
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid (CID 90654441) is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)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)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid is Fc1ccc([C@@H]2CN(CCC(F)(F)F)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)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid?
The InChIKey is RNPWNLOJHOFXCW-FDOHDBATSA-N. The full InChI is InChI=1S/C23H22ClF4N3.C2HF3O2/c24-17-5-1-16(2-6-17)21-13-22(30-29-21)19-9-11-31(12-10-23(26,27)28)14-20(19)15-3-7-18(25)8-4-15;3-2(4,5)1(6)7/h1-8,13,19-20H,9-12,14H2,(H,29,30);(H,6,7)/t19-,20+;/m1./s1.
What are the key properties of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid?
(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid has a molecular weight of 565.92 g/mol, XLogP of 7.03, 5 rotatable bonds, 2 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)-1-(3,3,3-trifluoropropyl)piperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90654441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).