1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine

C31H36F2N4S — CID 68557193

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
SMILESCC(C)(C)n1nc(CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1-c1cccs1
InChIInChI=1S/C31H36F2N4S/c1-31(2,3)37-28(29-7-5-21-38-29)22-27(34-37)6-4-16-35-17-19-36(20-18-35)30(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h5,7-15,21-22,30H,4,6,16-20H2,1-3H3
InChIKeyDXMFWVHDYDYJHD-UHFFFAOYSA-N
MW534.72 g/mol
LogP6.98
Rot. Bonds8

About 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine

1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine (PubChem CID 68557193) has the molecular formula C31H36F2N4S and a molecular weight of 534.72 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
PubChem CID68557193
Molecular FormulaC31H36F2N4S
Molecular Weight534.72 g/mol
Exact Mass534.26
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine
SMILESCC(C)(C)n1nc(CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1-c1cccs1
InChIInChI=1S/C31H36F2N4S/c1-31(2,3)37-28(29-7-5-21-38-29)22-27(34-37)6-4-16-35-17-19-36(20-18-35)30(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h5,7-15,21-22,30H,4,6,16-20H2,1-3H3
InChIKeyDXMFWVHDYDYJHD-UHFFFAOYSA-N
XLogP6.98
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.72
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydrothieno[3,2-c]pyridine
CID 16191379
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-pyridin-4-ylpiperazine
CID 16190348
1-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-ethylpiperazine
CID 70731622
3-(2-Fluorophenyl)-5-methyl-2-(thiophen-3-ylmethyl)-4,6-dihydropyrrolo[3,4-c]pyrazole
CID 168280086
[(2R,4S,5R)-5-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)-1-azabicyclo[2.2.2]octan-2-yl]methanamine
CID 44716331
3-(4-fluorophenyl)-4-[(3R)-2-nitroso-5-thiophen-2-yl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
CID 57392487
3-(4-Fluorophenyl)-4-[2-nitroso-5-(2-thienyl)-3,4-dihydropyrazol-3-yl]-1-phenyl-pyrazole
CID 71593243
1-[(2-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177650909
1-[(3-Fluorophenyl)methyl]-5-phenyl-3-thiophen-2-ylpyrazole
CID 177651141
2-[1-[(2-Fluorophenyl)methyl]-5-thiophen-3-ylpyrazol-3-yl]pyridine
CID 56598661
1-[Ferrocenyl(phenyl)methyl]-5-(2-thienyl)-3-(trifluoromethyl)-1h-pyrazole
CID 156905733
3-(4-methylphenyl)-1-phenyl-5-(3-thiophen-2-yl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole
CID 172450453

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine (CID 68557193) is 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine is CC(C)(C)n1nc(CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1-c1cccs1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
The InChIKey is DXMFWVHDYDYJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N4S/c1-31(2,3)37-28(29-7-5-21-38-29)22-27(34-37)6-4-16-35-17-19-36(20-18-35)30(23-8-12-25(32)13-9-23)24-10-14-26(33)15-11-24/h5,7-15,21-22,30H,4,6,16-20H2,1-3H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine?
1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine has a molecular weight of 534.72 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[3-(1-tert-butyl-5-thiophen-2-ylpyrazol-3-yl)propyl]piperazine is sourced from PubChem (CID 68557193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).