4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

C26H30ClF3N6O — CID 58577169

IUPAC4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H30ClF3N6O/c27-20-4-6-24(32-18-20)35-14-12-34(13-15-35)9-1-2-25(37)36-10-7-21(8-11-36)33-22-5-3-19(17-31)23(16-22)26(28,29)30/h3-6,16,18,21,33H,1-2,7-15H2
InChIKeyVVHWJABYOIRYFN-UHFFFAOYSA-N
MW535.01 g/mol
LogP4.63
Rot. Bonds7

About 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile

4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 58577169) has the molecular formula C26H30ClF3N6O and a molecular weight of 535.01 g/mol. Its IUPAC name is 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
PubChem CID58577169
Molecular FormulaC26H30ClF3N6O
Molecular Weight535.01 g/mol
Exact Mass534.21
IUPAC Name4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1C(F)(F)F
InChIInChI=1S/C26H30ClF3N6O/c27-20-4-6-24(32-18-20)35-14-12-34(13-15-35)9-1-2-25(37)36-10-7-21(8-11-36)33-22-5-3-19(17-31)23(16-22)26(28,29)30/h3-6,16,18,21,33H,1-2,7-15H2
InChIKeyVVHWJABYOIRYFN-UHFFFAOYSA-N
XLogP4.63
TPSA75.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.01
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile (CID 58577169) is 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCN(C(=O)CCCN3CCN(c4ccc(Cl)cn4)CC3)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VVHWJABYOIRYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF3N6O/c27-20-4-6-24(32-18-20)35-14-12-34(13-15-35)9-1-2-25(37)36-10-7-21(8-11-36)33-22-5-3-19(17-31)23(16-22)26(28,29)30/h3-6,16,18,21,33H,1-2,7-15H2.
What are the key properties of 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile?
4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 535.01 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[4-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]butanoyl]piperidin-4-yl]amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58577169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).