[4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

C40H35Cl2F3N4O2S — CID 59208952

About [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone

[4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (PubChem CID 59208952) has the molecular formula C40H35Cl2F3N4O2S and a molecular weight of 763.71 g/mol. Its IUPAC name is [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

Molecular Properties

• Compound Name: [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
• PubChem CID: 59208952
• Molecular Formula: C40H35Cl2F3N4O2S
• Molecular Weight: 763.71 g/mol
• Exact Mass: 762.18
• IUPAC Name: [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone
• SMILES: O=C(c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C40H35Cl2F3N4O2S/c41-31-13-7-27(8-14-31)36(28-9-15-32(42)16-10-28)47-21-23-49(24-22-47)39(51)35-25-52-37(46-35)29-17-19-48(20-18-29)38(50)34-4-2-1-3-33(34)26-5-11-30(12-6-26)40(43,44)45/h1-16,25,29,36H,17-24H2
• InChIKey: ZRDVZQLXKOYBBV-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 56.75 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.71
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone (CID 59208952) is [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone.

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

The canonical SMILES for [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is O=C(c1csc(C2CCN(C(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)CC2)n1)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1.

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

The InChIKey is ZRDVZQLXKOYBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35Cl2F3N4O2S/c41-31-13-7-27(8-14-31)36(28-9-15-32(42)16-10-28)47-21-23-49(24-22-47)39(51)35-25-52-37(46-35)29-17-19-48(20-18-29)38(50)34-4-2-1-3-33(34)26-5-11-30(12-6-26)40(43,44)45/h1-16,25,29,36H,17-24H2.

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

[4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone has a molecular weight of 763.71 g/mol, XLogP of 9.70, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[bis(4-chlorophenyl)methyl]piperazine-1-carbonyl]-1,3-thiazol-2-yl]piperidin-1-yl]-[2-[4-(trifluoromethyl)phenyl]phenyl]methanone is sourced from PubChem (CID 59208952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).