N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide

C25H20ClF4N5O2 — CID 10075786

About N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide

N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide (PubChem CID 10075786) has the molecular formula C25H20ClF4N5O2 and a molecular weight of 533.91 g/mol. Its IUPAC name is N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
• PubChem CID: 10075786
• Molecular Formula: C25H20ClF4N5O2
• Molecular Weight: 533.91 g/mol
• Exact Mass: 533.12
• IUPAC Name: N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide
• SMILES: Cc1noc(-c2c(F)cccc2-c2ccc(C(C)Nc3nccc(Cl)c3NC(=O)CC(F)(F)F)cc2)n1
• InChI: InChI=1S/C25H20ClF4N5O2/c1-13(32-23-22(18(26)10-11-31-23)34-20(36)12-25(28,29)30)15-6-8-16(9-7-15)17-4-3-5-19(27)21(17)24-33-14(2)35-37-24/h3-11,13H,12H2,1-2H3,(H,31,32)(H,34,36)
• InChIKey: DXJLQKYAGPVEAV-UHFFFAOYSA-N
• XLogP: 6.96
• TPSA: 92.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.91
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

The IUPAC name of N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide (CID 10075786) is N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide.

What is the SMILES notation for N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

The canonical SMILES for N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide is Cc1noc(-c2c(F)cccc2-c2ccc(C(C)Nc3nccc(Cl)c3NC(=O)CC(F)(F)F)cc2)n1.

What is the InChIKey of N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

The InChIKey is DXJLQKYAGPVEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF4N5O2/c1-13(32-23-22(18(26)10-11-31-23)34-20(36)12-25(28,29)30)15-6-8-16(9-7-15)17-4-3-5-19(27)21(17)24-33-14(2)35-37-24/h3-11,13H,12H2,1-2H3,(H,31,32)(H,34,36).

What are the key properties of N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide?

N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide has a molecular weight of 533.91 g/mol, XLogP of 6.96, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[1-[4-[3-fluoro-2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]phenyl]ethylamino]-3-pyridinyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 10075786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).