N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

C27H27F7N4O — CID 11157180

About N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide

N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (PubChem CID 11157180) has the molecular formula C27H27F7N4O and a molecular weight of 556.53 g/mol. Its IUPAC name is N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• PubChem CID: 11157180
• Molecular Formula: C27H27F7N4O
• Molecular Weight: 556.53 g/mol
• Exact Mass: 556.21
• IUPAC Name: N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide
• SMILES: Cc1cc(F)ccc1-c1cc(NCCN)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C27H27F7N4O/c1-15-9-19(28)5-6-20(15)21-13-23(36-8-7-35)37-14-22(21)38(4)24(39)25(2,3)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h5-6,9-14H,7-8,35H2,1-4H3,(H,36,37)
• InChIKey: NCVMNDPUEFVZKI-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.53
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The IUPAC name of N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide (CID 11157180) is N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide.

What is the SMILES notation for N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The canonical SMILES for N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is Cc1cc(F)ccc1-c1cc(NCCN)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

The InChIKey is NCVMNDPUEFVZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F7N4O/c1-15-9-19(28)5-6-20(15)21-13-23(36-8-7-35)37-14-22(21)38(4)24(39)25(2,3)16-10-17(26(29,30)31)12-18(11-16)27(32,33)34/h5-6,9-14H,7-8,35H2,1-4H3,(H,36,37).

What are the key properties of N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide?

N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide has a molecular weight of 556.53 g/mol, XLogP of 6.54, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2-aminoethylamino)-4-(4-fluoro-2-methylphenyl)-3-pyridinyl]-2-[3,5-bis(trifluoromethyl)phenyl]-N,2-dimethylpropanamide is sourced from PubChem (CID 11157180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).