N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

C26H26Cl2F4N6 — CID 142990991

About N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine

N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (PubChem CID 142990991) has the molecular formula C26H26Cl2F4N6 and a molecular weight of 569.43 g/mol. Its IUPAC name is N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
• PubChem CID: 142990991
• Molecular Formula: C26H26Cl2F4N6
• Molecular Weight: 569.43 g/mol
• Exact Mass: 568.15
• IUPAC Name: N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine
• SMILES: Fc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N(Cl)C3CCCCC3)n2)cc1Cl
• InChI: InChI=1S/C26H26Cl2F4N6/c27-20-15-17(8-9-21(20)29)22-16-23(35-25(34-22)38(28)18-5-2-1-3-6-18)36-11-13-37(14-12-36)24-19(26(30,31)32)7-4-10-33-24/h4,7-10,15-16,18H,1-3,5-6,11-14H2
• InChIKey: NKRKVSBYLYIMAL-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 48.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.43
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?

The IUPAC name of N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine (CID 142990991) is N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine.

What is the SMILES notation for N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?

The canonical SMILES for N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is Fc1ccc(-c2cc(N3CCN(c4ncccc4C(F)(F)F)CC3)nc(N(Cl)C3CCCCC3)n2)cc1Cl.

What is the InChIKey of N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?

The InChIKey is NKRKVSBYLYIMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F4N6/c27-20-15-17(8-9-21(20)29)22-16-23(35-25(34-22)38(28)18-5-2-1-3-6-18)36-11-13-37(14-12-36)24-19(26(30,31)32)7-4-10-33-24/h4,7-10,15-16,18H,1-3,5-6,11-14H2.

What are the key properties of N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine?

N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine has a molecular weight of 569.43 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-chloro-4-(3-chloro-4-fluorophenyl)-N-cyclohexyl-6-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrimidin-2-amine is sourced from PubChem (CID 142990991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).