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

C25H26ClF4N3O2 — CID 90654459

IUPAC(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClFN3.C2HF3O2/c1-15(2)28-12-11-20(21(14-28)16-5-9-19(25)10-6-16)23-13-22(26-27-23)17-3-7-18(24)8-4-17;3-2(4,5)1(6)7/h3-10,13,15,20-21H,11-12,14H2,1-2H3,(H,26,27);(H,6,7)/t20-,21+;/m1./s1
InChIKeyPXBXUVAZFHFHDW-BHDTVMLSSA-N
MW511.95 g/mol
LogP6.48
Rot. Bonds4

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

(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid (PubChem CID 90654459) has the molecular formula C25H26ClF4N3O2 and a molecular weight of 511.95 g/mol. Its IUPAC name is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid
PubChem CID90654459
Molecular FormulaC25H26ClF4N3O2
Molecular Weight511.95 g/mol
Exact Mass511.16
IUPAC Name(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H25ClFN3.C2HF3O2/c1-15(2)28-12-11-20(21(14-28)16-5-9-19(25)10-6-16)23-13-22(26-27-23)17-3-7-18(24)8-4-17;3-2(4,5)1(6)7/h3-10,13,15,20-21H,11-12,14H2,1-2H3,(H,26,27);(H,6,7)/t20-,21+;/m1./s1
InChIKeyPXBXUVAZFHFHDW-BHDTVMLSSA-N
XLogP6.48
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.95
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid (CID 90654459) is (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;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-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid is CC(C)N1CC[C@@H](c2cc(-c3ccc(Cl)cc3)n[nH]2)[C@H](c2ccc(F)cc2)C1.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-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid?
The InChIKey is PXBXUVAZFHFHDW-BHDTVMLSSA-N. The full InChI is InChI=1S/C23H25ClFN3.C2HF3O2/c1-15(2)28-12-11-20(21(14-28)16-5-9-19(25)10-6-16)23-13-22(26-27-23)17-3-7-18(24)8-4-17;3-2(4,5)1(6)7/h3-10,13,15,20-21H,11-12,14H2,1-2H3,(H,26,27);(H,6,7)/t20-,21+;/m1./s1.
What are the key properties of (3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid?
(3R,4R)-4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-3-(4-fluorophenyl)-1-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid has a molecular weight of 511.95 g/mol, XLogP of 6.48, 4 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-propan-2-ylpiperidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 90654459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).