N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

C31H31ClF4N6O2 — CID 58396686

About N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide

N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (PubChem CID 58396686) has the molecular formula C31H31ClF4N6O2 and a molecular weight of 631.07 g/mol. Its IUPAC name is N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
• PubChem CID: 58396686
• Molecular Formula: C31H31ClF4N6O2
• Molecular Weight: 631.07 g/mol
• Exact Mass: 630.21
• IUPAC Name: N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide
• SMILES: CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)cc(Cl)c3N(C)CCCN(C)C)c2)n1
• InChI: InChI=1S/C31H31ClF4N6O2/c1-5-27-37-13-11-25(39-27)21-8-6-12-38-30(21)44-20-9-10-24(33)22(18-20)29(43)40-26-17-19(31(34,35)36)16-23(32)28(26)42(4)15-7-14-41(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,40,43)
• InChIKey: AHSXATSBSBHNMF-UHFFFAOYSA-N
• XLogP: 7.34
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.07
LogP ≤ 5	7.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

The IUPAC name of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide (CID 58396686) is N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide.

What is the SMILES notation for N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

The canonical SMILES for N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is CCc1nccc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)cc(Cl)c3N(C)CCCN(C)C)c2)n1.

What is the InChIKey of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

The InChIKey is AHSXATSBSBHNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClF4N6O2/c1-5-27-37-13-11-25(39-27)21-8-6-12-38-30(21)44-20-9-10-24(33)22(18-20)29(43)40-26-17-19(31(34,35)36)16-23(32)28(26)42(4)15-7-14-41(2)3/h6,8-13,16-18H,5,7,14-15H2,1-4H3,(H,40,43).

What are the key properties of N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide?

N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide has a molecular weight of 631.07 g/mol, XLogP of 7.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-5-[[3-(2-ethylpyrimidin-4-yl)-2-pyridinyl]oxy]-2-fluorobenzamide is sourced from PubChem (CID 58396686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).