2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

C27H27F2N5O — CID 10390185

IUPAC2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N5O/c1-19-24(3-2-12-31-19)25(17-30)33-13-15-34(16-14-33)26(35)18-32-27(20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h2-12,25,27,32H,13-16,18H2,1H3
InChIKeyPAFZUJLYGPQSHD-UHFFFAOYSA-N
MW475.54 g/mol
LogP3.76
Rot. Bonds7

About 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile

2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10390185) has the molecular formula C27H27F2N5O and a molecular weight of 475.54 g/mol. Its IUPAC name is 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10390185
Molecular FormulaC27H27F2N5O
Molecular Weight475.54 g/mol
Exact Mass475.22
IUPAC Name2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H27F2N5O/c1-19-24(3-2-12-31-19)25(17-30)33-13-15-34(16-14-33)26(35)18-32-27(20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h2-12,25,27,32H,13-16,18H2,1H3
InChIKeyPAFZUJLYGPQSHD-UHFFFAOYSA-N
XLogP3.76
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.54
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10390185) is 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CNC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is PAFZUJLYGPQSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O/c1-19-24(3-2-12-31-19)25(17-30)33-13-15-34(16-14-33)26(35)18-32-27(20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h2-12,25,27,32H,13-16,18H2,1H3.
What are the key properties of 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 475.54 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[bis(4-fluorophenyl)methylamino]acetyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10390185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).