2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile

C26H29ClF3N5S — CID 88872943

IUPAC2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1Cl
InChIInChI=1S/C26H29ClF3N5S/c27-24-17-22(4-1-19(24)18-31)32-21-7-11-35(12-8-21)25(36)9-10-33-13-15-34(16-14-33)23-5-2-20(3-6-23)26(28,29)30/h1-6,17,21,32H,7-16H2
InChIKeyRQKJHKWGFSTLLF-UHFFFAOYSA-N
MW536.07 g/mol
LogP5.65
Rot. Bonds6

About 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile

2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile (PubChem CID 88872943) has the molecular formula C26H29ClF3N5S and a molecular weight of 536.07 g/mol. Its IUPAC name is 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
PubChem CID88872943
Molecular FormulaC26H29ClF3N5S
Molecular Weight536.07 g/mol
Exact Mass535.18
IUPAC Name2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1Cl
InChIInChI=1S/C26H29ClF3N5S/c27-24-17-22(4-1-19(24)18-31)32-21-7-11-35(12-8-21)25(36)9-10-33-13-15-34(16-14-33)23-5-2-20(3-6-23)26(28,29)30/h1-6,17,21,32H,7-16H2
InChIKeyRQKJHKWGFSTLLF-UHFFFAOYSA-N
XLogP5.65
TPSA45.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.07
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile (CID 88872943) is 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile is N#Cc1ccc(NC2CCN(C(=S)CCN3CCN(c4ccc(C(F)(F)F)cc4)CC3)CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
The InChIKey is RQKJHKWGFSTLLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N5S/c27-24-17-22(4-1-19(24)18-31)32-21-7-11-35(12-8-21)25(36)9-10-33-13-15-34(16-14-33)23-5-2-20(3-6-23)26(28,29)30/h1-6,17,21,32H,7-16H2.
What are the key properties of 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile?
2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile has a molecular weight of 536.07 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[1-[3-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propanethioyl]piperidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 88872943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).