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

C27H26F2N4O2 — CID 10435103

IUPAC2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F2N4O2/c1-19-24(3-2-12-31-19)25(18-30)32-13-15-33(16-14-32)26(34)17-27(35,20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h2-12,25,35H,13-17H2,1H3
InChIKeyPZCBNQVEOMYUPW-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.70
Rot. Bonds6

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

2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (PubChem CID 10435103) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
PubChem CID10435103
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC Name2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile
SMILESCc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C27H26F2N4O2/c1-19-24(3-2-12-31-19)25(18-30)32-13-15-33(16-14-32)26(34)17-27(35,20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h2-12,25,35H,13-17H2,1H3
InChIKeyPZCBNQVEOMYUPW-UHFFFAOYSA-N
XLogP3.70
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The IUPAC name of 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile (CID 10435103) is 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile.
What is the SMILES notation for 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The canonical SMILES for 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is Cc1ncccc1C(C#N)N1CCN(C(=O)CC(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
The InChIKey is PZCBNQVEOMYUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-19-24(3-2-12-31-19)25(18-30)32-13-15-33(16-14-32)26(34)17-27(35,20-4-8-22(28)9-5-20)21-6-10-23(29)11-7-21/h2-12,25,35H,13-17H2,1H3.
What are the key properties of 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile?
2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile has a molecular weight of 476.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(4-fluorophenyl)-3-hydroxypropanoyl]piperazin-1-yl]-2-(2-methyl-3-pyridinyl)acetonitrile is sourced from PubChem (CID 10435103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).