4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide

C29H29F3N6O2S — CID 11699859

About 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide

4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide (PubChem CID 11699859) has the molecular formula C29H29F3N6O2S and a molecular weight of 582.65 g/mol. Its IUPAC name is 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide
• PubChem CID: 11699859
• Molecular Formula: C29H29F3N6O2S
• Molecular Weight: 582.65 g/mol
• Exact Mass: 582.20
• IUPAC Name: 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide
• SMILES: N#Cc1ccc(C(=O)NCC2CCN(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)cc1
• InChI: InChI=1S/C29H29F3N6O2S/c30-29(31,32)23-2-1-3-24(16-23)36-12-14-37(15-13-36)27(40)25-19-41-28(35-25)38-10-8-21(9-11-38)18-34-26(39)22-6-4-20(17-33)5-7-22/h1-7,16,19,21H,8-15,18H2,(H,34,39)
• InChIKey: GZWFRWQNLZNPRW-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 92.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.65
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide?

The IUPAC name of 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide (CID 11699859) is 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide.

What is the SMILES notation for 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide?

The canonical SMILES for 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide is N#Cc1ccc(C(=O)NCC2CCN(c3nc(C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)cs3)CC2)cc1.

What is the InChIKey of 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide?

The InChIKey is GZWFRWQNLZNPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N6O2S/c30-29(31,32)23-2-1-3-24(16-23)36-12-14-37(15-13-36)27(40)25-19-41-28(35-25)38-10-8-21(9-11-38)18-34-26(39)22-6-4-20(17-33)5-7-22/h1-7,16,19,21H,8-15,18H2,(H,34,39).

What are the key properties of 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide?

4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide has a molecular weight of 582.65 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[[1-[4-[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-4-yl]methyl]benzamide is sourced from PubChem (CID 11699859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).