4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

C26H31F3N6O — CID 58577018

IUPAC4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C26H31F3N6O/c1-19-2-5-24(31-18-19)34-14-12-33(13-15-34)9-8-25(36)35-10-6-21(7-11-35)32-22-4-3-20(17-30)23(16-22)26(27,28)29/h2-5,16,18,21,32H,6-15H2,1H3
InChIKeyXTQGCCFVRZTTAZ-UHFFFAOYSA-N
MW500.57 g/mol
LogP3.90
Rot. Bonds6

About 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 58577018) has the molecular formula C26H31F3N6O and a molecular weight of 500.57 g/mol. Its IUPAC name is 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID58577018
Molecular FormulaC26H31F3N6O
Molecular Weight500.57 g/mol
Exact Mass500.25
IUPAC Name4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESCc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)nc1
InChIInChI=1S/C26H31F3N6O/c1-19-2-5-24(31-18-19)34-14-12-33(13-15-34)9-8-25(36)35-10-6-21(7-11-35)32-22-4-3-20(17-30)23(16-22)26(27,28)29/h2-5,16,18,21,32H,6-15H2,1H3
InChIKeyXTQGCCFVRZTTAZ-UHFFFAOYSA-N
XLogP3.90
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 58577018) is 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is Cc1ccc(N2CCN(CCC(=O)N3CCC(Nc4ccc(C#N)c(C(F)(F)F)c4)CC3)CC2)nc1.
What is the InChIKey of 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XTQGCCFVRZTTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O/c1-19-2-5-24(31-18-19)34-14-12-33(13-15-34)9-8-25(36)35-10-6-21(7-11-35)32-22-4-3-20(17-30)23(16-22)26(27,28)29/h2-5,16,18,21,32H,6-15H2,1H3.
What are the key properties of 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 500.57 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]propanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58577018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).