N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine

C27H32Cl2F4N8O2S — CID 135407959

About N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine

N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine (PubChem CID 135407959) has the molecular formula C27H32Cl2F4N8O2S and a molecular weight of 679.57 g/mol. Its IUPAC name is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine.

Molecular Properties

• Compound Name: N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine
• PubChem CID: 135407959
• Molecular Formula: C27H32Cl2F4N8O2S
• Molecular Weight: 679.57 g/mol
• Exact Mass: 678.17
• IUPAC Name: N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine
• SMILES: CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\CC(F)(F)F)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1
• InChI: InChI=1S/C27H32Cl2F4N8O2S/c1-2-20-15-40(9-10-41(20)21-5-7-39(8-6-21)14-17-3-4-18(28)11-23(17)30)26-22(29)12-19(13-34-26)36-25-24(35-16-27(31,32)33)37-44(42,43)38-25/h3-4,11-13,20-21H,2,5-10,14-16H2,1H3,(H,35,37)(H,36,38)/t20-/m0/s1
• InChIKey: POMQFCZVKBJKOK-FQEVSTJZSA-N
• XLogP: 4.71
• TPSA: 105.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	679.57
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine?

The IUPAC name of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine (CID 135407959) is N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine.

What is the SMILES notation for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine?

The canonical SMILES for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine is CC[C@H]1CN(c2ncc(NC3=NS(=O)(=O)N/C3=N\CC(F)(F)F)cc2Cl)CCN1C1CCN(Cc2ccc(Cl)cc2F)CC1.

What is the InChIKey of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine?

The InChIKey is POMQFCZVKBJKOK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H32Cl2F4N8O2S/c1-2-20-15-40(9-10-41(20)21-5-7-39(8-6-21)14-17-3-4-18(28)11-23(17)30)26-22(29)12-19(13-34-26)36-25-24(35-16-27(31,32)33)37-44(42,43)38-25/h3-4,11-13,20-21H,2,5-10,14-16H2,1H3,(H,35,37)(H,36,38)/t20-/m0/s1.

What are the key properties of N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine?

N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine has a molecular weight of 679.57 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-chloro-6-[(3S)-4-[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-3-ethylpiperazin-1-yl]-3-pyridinyl]-1,1-dioxo-4-(2,2,2-trifluoroethylimino)-1,2,5-thiadiazol-3-amine is sourced from PubChem (CID 135407959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).