1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine

C31H37F2N3O — CID 54219234

IUPAC1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine
SMILESFc1ccc(C(CCCN2CCN(c3ncccc3OC3CCCCC3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H37F2N3O/c32-26-14-10-24(11-15-26)29(25-12-16-27(33)17-13-25)8-5-19-35-20-22-36(23-21-35)31-30(9-4-18-34-31)37-28-6-2-1-3-7-28/h4,9-18,28-29H,1-3,5-8,19-23H2
InChIKeyQBJGQRGBRXFCTO-UHFFFAOYSA-N
MW505.65 g/mol
LogP6.81
Rot. Bonds9

About 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine

1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine (PubChem CID 54219234) has the molecular formula C31H37F2N3O and a molecular weight of 505.65 g/mol. Its IUPAC name is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine.

Molecular Properties

Compound Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine
PubChem CID54219234
Molecular FormulaC31H37F2N3O
Molecular Weight505.65 g/mol
Exact Mass505.29
IUPAC Name1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine
SMILESFc1ccc(C(CCCN2CCN(c3ncccc3OC3CCCCC3)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H37F2N3O/c32-26-14-10-24(11-15-26)29(25-12-16-27(33)17-13-25)8-5-19-35-20-22-36(23-21-35)31-30(9-4-18-34-31)37-28-6-2-1-3-7-28/h4,9-18,28-29H,1-3,5-8,19-23H2
InChIKeyQBJGQRGBRXFCTO-UHFFFAOYSA-N
XLogP6.81
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Rbi 257
CID 5041
U 101958
CID 5615
4-(5,6-Dimethyl-2-pyridin-2-yl-pyridin-3-yl)oxy-N-(4-fluorophenyl)pyridin-2-amine
CID 44521026
6-({[5-({[2-(3-Fluorophenyl)ethyl]amino}methyl)pyridin-3-Yl]oxy}methyl)-4-Methylpyridin-2-Amine
CID 71627414
cis-1-(4-(3-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10020855
cis-1-(4-(2-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10871856
cis-1-(4-(4-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10383331
1-[3-(Benzyloxy)benzyl]-4-(2-pyridinyl)piperazine
CID 1378308
3-{[3-(Trifluoromethyl)benzyl]oxy}-2-pyridinamine
CID 1485767
1-[2-[bis(4-Fluorophenyl)methoxy]ethyl]-4-(pyridinyl)-piperazine
CID 4913097
[3-Ethoxy-5-(3-fluoro-phenyl)-pyridin-2-yl]-(6-methyl-pyridin-2-yl)-amine
CID 11267265
(3-Benzyloxy-pyridin-2-yl)-(6-methyl-pyridin-2-yl)-amine
CID 11369816

Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine?
The IUPAC name of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine (CID 54219234) is 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine.
What is the SMILES notation for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine?
The canonical SMILES for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine is Fc1ccc(C(CCCN2CCN(c3ncccc3OC3CCCCC3)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine?
The InChIKey is QBJGQRGBRXFCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F2N3O/c32-26-14-10-24(11-15-26)29(25-12-16-27(33)17-13-25)8-5-19-35-20-22-36(23-21-35)31-30(9-4-18-34-31)37-28-6-2-1-3-7-28/h4,9-18,28-29H,1-3,5-8,19-23H2.
What are the key properties of 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine?
1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine has a molecular weight of 505.65 g/mol, XLogP of 6.81, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis(4-fluorophenyl)butyl]-4-(3-cyclohexyloxy-2-pyridinyl)piperazine is sourced from PubChem (CID 54219234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).