2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine

C34H30ClF7N2O — CID 58383462

About 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine

2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (PubChem CID 58383462) has the molecular formula C34H30ClF7N2O and a molecular weight of 651.07 g/mol. Its IUPAC name is 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.

Molecular Properties

• Compound Name: 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
• PubChem CID: 58383462
• Molecular Formula: C34H30ClF7N2O
• Molecular Weight: 651.07 g/mol
• Exact Mass: 650.19
• IUPAC Name: 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine
• SMILES: CCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)c(F)c3)nc2)CC1
• InChI: InChI=1S/C34H30ClF7N2O/c1-2-3-4-5-19-6-8-20(9-7-19)23-17-43-33(44-18-23)22-14-27(37)31(28(38)15-22)34(41,42)45-24-10-11-25(26(36)16-24)21-12-29(39)32(35)30(40)13-21/h10-20H,2-9H2,1H3
• InChIKey: AHTLPFKTOGGZSS-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.07
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

The IUPAC name of 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine (CID 58383462) is 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine.

What is the SMILES notation for 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

The canonical SMILES for 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is CCCCCC1CCC(c2cnc(-c3cc(F)c(C(F)(F)Oc4ccc(-c5cc(F)c(Cl)c(F)c5)c(F)c4)c(F)c3)nc2)CC1.

What is the InChIKey of 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

The InChIKey is AHTLPFKTOGGZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30ClF7N2O/c1-2-3-4-5-19-6-8-20(9-7-19)23-17-43-33(44-18-23)22-14-27(37)31(28(38)15-22)34(41,42)45-24-10-11-25(26(36)16-24)21-12-29(39)32(35)30(40)13-21/h10-20H,2-9H2,1H3.

What are the key properties of 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine?

2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine has a molecular weight of 651.07 g/mol, XLogP of 11.14, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[4-(4-chloro-3,5-difluorophenyl)-3-fluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-5-(4-pentylcyclohexyl)pyrimidine is sourced from PubChem (CID 58383462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).