4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

C30H28F3N5O2 — CID 118407500

IUPAC4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)O)c(C(F)(F)F)n3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C30H28F3N5O2/c1-29(2,39)23-11-12-25(36-28(23)30(31,32)33)38-15-13-37(14-16-38)24-18-35-26-21(5-4-6-22(26)27(24)40-3)20-9-7-19(17-34)8-10-20/h4-12,18,39H,13-16H2,1-3H3
InChIKeyVKGOINFGMHVGMB-UHFFFAOYSA-N
MW547.58 g/mol
LogP5.75
Rot. Bonds5

About 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile

4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (PubChem CID 118407500) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
PubChem CID118407500
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC Name4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile
SMILESCOc1c(N2CCN(c3ccc(C(C)(C)O)c(C(F)(F)F)n3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12
InChIInChI=1S/C30H28F3N5O2/c1-29(2,39)23-11-12-25(36-28(23)30(31,32)33)38-15-13-37(14-16-38)24-18-35-26-21(5-4-6-22(26)27(24)40-3)20-9-7-19(17-34)8-10-20/h4-12,18,39H,13-16H2,1-3H3
InChIKeyVKGOINFGMHVGMB-UHFFFAOYSA-N
XLogP5.75
TPSA85.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The IUPAC name of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile (CID 118407500) is 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile.
What is the SMILES notation for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The canonical SMILES for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is COc1c(N2CCN(c3ccc(C(C)(C)O)c(C(F)(F)F)n3)CC2)cnc2c(-c3ccc(C#N)cc3)cccc12.
What is the InChIKey of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
The InChIKey is VKGOINFGMHVGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-29(2,39)23-11-12-25(36-28(23)30(31,32)33)38-15-13-37(14-16-38)24-18-35-26-21(5-4-6-22(26)27(24)40-3)20-9-7-19(17-34)8-10-20/h4-12,18,39H,13-16H2,1-3H3.
What are the key properties of 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile?
4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile has a molecular weight of 547.58 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[5-(2-hydroxypropan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-methoxyquinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).