3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol

C24H26ClF4N3O2 — CID 143608505

About 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol

3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol (PubChem CID 143608505) has the molecular formula C24H26ClF4N3O2 and a molecular weight of 499.94 g/mol. Its IUPAC name is 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol
• PubChem CID: 143608505
• Molecular Formula: C24H26ClF4N3O2
• Molecular Weight: 499.94 g/mol
• Exact Mass: 499.16
• IUPAC Name: 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol
• SMILES: COc1c(C(Nc2cccc3nc(C)ccc23)C(O)(CNC(C)C)C(F)(F)F)ccc(Cl)c1F
• InChI: InChI=1S/C24H26ClF4N3O2/c1-13(2)30-12-23(33,24(27,28)29)22(16-10-11-17(25)20(26)21(16)34-4)32-19-7-5-6-18-15(19)9-8-14(3)31-18/h5-11,13,22,30,32-33H,12H2,1-4H3
• InChIKey: QRXHWIRFXOJTQS-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 66.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.94
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol?

The IUPAC name of 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol (CID 143608505) is 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol.

What is the SMILES notation for 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol?

The canonical SMILES for 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol is COc1c(C(Nc2cccc3nc(C)ccc23)C(O)(CNC(C)C)C(F)(F)F)ccc(Cl)c1F.

What is the InChIKey of 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol?

The InChIKey is QRXHWIRFXOJTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF4N3O2/c1-13(2)30-12-23(33,24(27,28)29)22(16-10-11-17(25)20(26)21(16)34-4)32-19-7-5-6-18-15(19)9-8-14(3)31-18/h5-11,13,22,30,32-33H,12H2,1-4H3.

What are the key properties of 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol?

3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol has a molecular weight of 499.94 g/mol, XLogP of 5.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluoro-2-methoxyphenyl)-1,1,1-trifluoro-3-[(2-methylquinolin-5-yl)amino]-2-[(propan-2-ylamino)methyl]propan-2-ol is sourced from PubChem (CID 143608505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).