2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile

C31H27F2N3O — CID 11827137

IUPAC2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile
SMILESN#Cc1c(C2CC2)cc(-c2ccco2)cc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H27F2N3O/c32-25-9-5-22(6-10-25)31(23-7-11-26(33)12-8-23)36-15-13-35(14-16-36)29-19-24(30-2-1-17-37-30)18-27(21-3-4-21)28(29)20-34/h1-2,5-12,17-19,21,31H,3-4,13-16H2
InChIKeyUVGZPCYIWLJREO-UHFFFAOYSA-N
MW495.57 g/mol
LogP6.89
Rot. Bonds6

About 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile

2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile (PubChem CID 11827137) has the molecular formula C31H27F2N3O and a molecular weight of 495.57 g/mol. Its IUPAC name is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile.

Molecular Properties

Compound Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile
PubChem CID11827137
Molecular FormulaC31H27F2N3O
Molecular Weight495.57 g/mol
Exact Mass495.21
IUPAC Name2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile
SMILESN#Cc1c(C2CC2)cc(-c2ccco2)cc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C31H27F2N3O/c32-25-9-5-22(6-10-25)31(23-7-11-26(33)12-8-23)36-15-13-35(14-16-36)29-19-24(30-2-1-17-37-30)18-27(21-3-4-21)28(29)20-34/h1-2,5-12,17-19,21,31H,3-4,13-16H2
InChIKeyUVGZPCYIWLJREO-UHFFFAOYSA-N
XLogP6.89
TPSA43.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.57
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-6-ethyl-4-(4-fluorophenyl)benzonitrile
CID 101135256
2-cyclopropyl-6-piperazin-1-ylbenzonitrile
CID 176886645
4-(4-chlorophenyl)-2-cyclopropyl-6-(4-pyridin-2-ylpiperazin-1-yl)benzonitrile
CID 139197896
5-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 133290263
1-[(4-fluorophenyl)-phenylmethyl]-4-methylpiperazine
CID 67474730
2-cyclopropyl-6-piperazin-1-yl-4-propan-2-yloxybenzonitrile
CID 171779994
6-cyclopropyl-4-(furan-2-yl)-2-sulfanylidene-1H-pyridine-3-carbonitrile
CID 4656493
1-[bis(4-fluorophenyl)methyl]-4-(4-fluoro-2-prop-2-enylphenyl)piperazine
CID 141324432
4-[bis(4-fluorophenyl)methyl]morpholine
CID 25146239
2-amino-4-(4-fluorophenyl)-6-(furan-2-yl)pyridine-3-carbonitrile
CID 10446308
1-benzhydryl-4-(4-fluoro-2-nitrophenyl)piperazine
CID 9186905
1-[4-cyano-2-(furan-2-yl)-1,3-oxazol-5-yl]-N'-[2-(4-fluorophenyl)acetyl]piperidine-4-carbohydrazide
CID 46408047

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile?
The IUPAC name of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile (CID 11827137) is 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile.
What is the SMILES notation for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile?
The canonical SMILES for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile is N#Cc1c(C2CC2)cc(-c2ccco2)cc1N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile?
The InChIKey is UVGZPCYIWLJREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2N3O/c32-25-9-5-22(6-10-25)31(23-7-11-26(33)12-8-23)36-15-13-35(14-16-36)29-19-24(30-2-1-17-37-30)18-27(21-3-4-21)28(29)20-34/h1-2,5-12,17-19,21,31H,3-4,13-16H2.
What are the key properties of 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile?
2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile has a molecular weight of 495.57 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-6-cyclopropyl-4-(furan-2-yl)benzonitrile is sourced from PubChem (CID 11827137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).