1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol

C31H36Cl2FN3O3 — CID 165052749

About 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol

1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol (PubChem CID 165052749) has the molecular formula C31H36Cl2FN3O3 and a molecular weight of 588.55 g/mol. Its IUPAC name is 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol.

Molecular Properties

• Compound Name: 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol
• PubChem CID: 165052749
• Molecular Formula: C31H36Cl2FN3O3
• Molecular Weight: 588.55 g/mol
• Exact Mass: 587.21
• IUPAC Name: 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol
• SMILES: CCC(O)(c1cc(F)c2c(c1)CN(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1CCC(C)CC1
• InChI: InChI=1S/C31H36Cl2FN3O3/c1-3-30(39,22-6-4-20(2)5-7-22)24-14-21-18-37(19-28-35-16-26(33)17-36-28)31(40-13-12-38,29(21)27(34)15-24)23-8-10-25(32)11-9-23/h8-11,14-17,20,22,38-39H,3-7,12-13,18-19H2,1-2H3/t20?,22?,30?,31-/m1/s1
• InChIKey: POBWVDNVRMVYCN-NAQYBVONSA-N
• XLogP: 6.57
• TPSA: 78.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.55
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol?

The IUPAC name of 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol (CID 165052749) is 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol.

What is the SMILES notation for 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol?

The canonical SMILES for 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol is CCC(O)(c1cc(F)c2c(c1)CN(Cc1ncc(Cl)cn1)[C@@]2(OCCO)c1ccc(Cl)cc1)C1CCC(C)CC1.

What is the InChIKey of 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol?

The InChIKey is POBWVDNVRMVYCN-NAQYBVONSA-N. The full InChI is InChI=1S/C31H36Cl2FN3O3/c1-3-30(39,22-6-4-20(2)5-7-22)24-14-21-18-37(19-28-35-16-26(33)17-36-28)31(40-13-12-38,29(21)27(34)15-24)23-8-10-25(32)11-9-23/h8-11,14-17,20,22,38-39H,3-7,12-13,18-19H2,1-2H3/t20?,22?,30?,31-/m1/s1.

What are the key properties of 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol?

1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol has a molecular weight of 588.55 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(4-chlorophenyl)-2-[(5-chloropyrimidin-2-yl)methyl]-7-fluoro-1-(2-hydroxyethoxy)-3H-isoindol-5-yl]-1-(4-methylcyclohexyl)propan-1-ol is sourced from PubChem (CID 165052749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).