4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline

C34H40ClF3N6S — CID 170195863

About 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline

4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline (PubChem CID 170195863) has the molecular formula C34H40ClF3N6S and a molecular weight of 657.25 g/mol. Its IUPAC name is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline.

Molecular Properties

• Compound Name: 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline
• PubChem CID: 170195863
• Molecular Formula: C34H40ClF3N6S
• Molecular Weight: 657.25 g/mol
• Exact Mass: 656.27
• IUPAC Name: 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline
• SMILES: C=C(Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1)c1cc(CN2CCC3CN(C)CC32)ccc1CC
• InChI: InChI=1S/C34H40ClF3N6S/c1-4-25-6-5-24(20-43-12-11-26-21-41(3)22-31(26)43)17-30(25)23(2)39-28-7-9-29(10-8-28)45-44-15-13-42(14-16-44)33-19-27(34(36,37)38)18-32(35)40-33/h5-10,17-19,26,31,39H,2,4,11-16,20-22H2,1,3H3
• InChIKey: DOTCLZJLIBTFDT-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 37.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.25
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline?

The IUPAC name of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline (CID 170195863) is 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline.

What is the SMILES notation for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline?

The canonical SMILES for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline is C=C(Nc1ccc(SN2CCN(c3cc(C(F)(F)F)cc(Cl)n3)CC2)cc1)c1cc(CN2CCC3CN(C)CC32)ccc1CC.

What is the InChIKey of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline?

The InChIKey is DOTCLZJLIBTFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40ClF3N6S/c1-4-25-6-5-24(20-43-12-11-26-21-41(3)22-31(26)43)17-30(25)23(2)39-28-7-9-29(10-8-28)45-44-15-13-42(14-16-44)33-19-27(34(36,37)38)18-32(35)40-33/h5-10,17-19,26,31,39H,2,4,11-16,20-22H2,1,3H3.

What are the key properties of 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline?

4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline has a molecular weight of 657.25 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfanyl-N-[1-[2-ethyl-5-[(5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl)methyl]phenyl]ethenyl]aniline is sourced from PubChem (CID 170195863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).