4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

C26H30F3N5O3 — CID 67283039

IUPAC4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C26H30F3N5O3/c1-36-24-9-6-21(16-31-24)33-10-12-34(13-11-33)25(35)17-37-22-7-4-19(5-8-22)32-20-3-2-18(15-30)23(14-20)26(27,28)29/h2-3,6,9,14,16,19,22,32H,4-5,7-8,10-13,17H2,1H3
InChIKeyDMNPATZKMBXZMX-UHFFFAOYSA-N
MW517.55 g/mol
LogP4.07
Rot. Bonds7

About 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile

4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 67283039) has the molecular formula C26H30F3N5O3 and a molecular weight of 517.55 g/mol. Its IUPAC name is 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID67283039
Molecular FormulaC26H30F3N5O3
Molecular Weight517.55 g/mol
Exact Mass517.23
IUPAC Name4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCOc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cn1
InChIInChI=1S/C26H30F3N5O3/c1-36-24-9-6-21(16-31-24)33-10-12-34(13-11-33)25(35)17-37-22-7-4-19(5-8-22)32-20-3-2-18(15-30)23(14-20)26(27,28)29/h2-3,6,9,14,16,19,22,32H,4-5,7-8,10-13,17H2,1H3
InChIKeyDMNPATZKMBXZMX-UHFFFAOYSA-N
XLogP4.07
TPSA90.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile (CID 67283039) is 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is COc1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)cn1.
What is the InChIKey of 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is DMNPATZKMBXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F3N5O3/c1-36-24-9-6-21(16-31-24)33-10-12-34(13-11-33)25(35)17-37-22-7-4-19(5-8-22)32-20-3-2-18(15-30)23(14-20)26(27,28)29/h2-3,6,9,14,16,19,22,32H,4-5,7-8,10-13,17H2,1H3.
What are the key properties of 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 517.55 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-(6-methoxy-3-pyridinyl)piperazin-1-yl]-2-oxoethoxy]cyclohexyl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 67283039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).