4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine

C26H24F4N4 — CID 44562563

IUPAC4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine
SMILESFc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)[nH]n2)cc1
InChIInChI=1S/C26H24F4N4/c27-22-5-1-19(2-6-22)24-15-25(32-31-24)20-10-12-33(13-11-20)16-18-9-14-34(17-18)23-7-3-21(4-8-23)26(28,29)30/h1-9,14-15,17,20H,10-13,16H2,(H,31,32)
InChIKeyIVFPBVVRSLWLAX-UHFFFAOYSA-N
MW468.50 g/mol
LogP6.40
Rot. Bonds5

About 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine

4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine (PubChem CID 44562563) has the molecular formula C26H24F4N4 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine.

Molecular Properties

Compound Name4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine
PubChem CID44562563
Molecular FormulaC26H24F4N4
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Name4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine
SMILESFc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)[nH]n2)cc1
InChIInChI=1S/C26H24F4N4/c27-22-5-1-19(2-6-22)24-15-25(32-31-24)20-10-12-33(13-11-20)16-18-9-14-34(17-18)23-7-3-21(4-8-23)26(28,29)30/h1-9,14-15,17,20H,10-13,16H2,(H,31,32)
InChIKeyIVFPBVVRSLWLAX-UHFFFAOYSA-N
XLogP6.40
TPSA36.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine?
The IUPAC name of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine (CID 44562563) is 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine.
What is the SMILES notation for 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine?
The canonical SMILES for 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine is Fc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)[nH]n2)cc1.
What is the InChIKey of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine?
The InChIKey is IVFPBVVRSLWLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4/c27-22-5-1-19(2-6-22)24-15-25(32-31-24)20-10-12-33(13-11-20)16-18-9-14-34(17-18)23-7-3-21(4-8-23)26(28,29)30/h1-9,14-15,17,20H,10-13,16H2,(H,31,32).
What are the key properties of 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine?
4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine has a molecular weight of 468.50 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidine is sourced from PubChem (CID 44562563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).