2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

C20H21F4N3 — CID 175256235

About 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine

2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (PubChem CID 175256235) has the molecular formula C20H21F4N3 and a molecular weight of 379.40 g/mol. Its IUPAC name is 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.

Molecular Properties

• Compound Name: 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
• PubChem CID: 175256235
• Molecular Formula: C20H21F4N3
• Molecular Weight: 379.40 g/mol
• Exact Mass: 379.17
• IUPAC Name: 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine
• SMILES: CCC1CC(NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)=CN1
• InChI: InChI=1S/C20H21F4N3/c1-3-15-10-16(11-26-15)27-12(2)13-4-5-17(18(21)8-13)14-6-7-25-19(9-14)20(22,23)24/h4-9,11-12,15,26-27H,3,10H2,1-2H3
• InChIKey: ZFWZCTCEMXXFMS-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 36.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.40
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?

The IUPAC name of 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine (CID 175256235) is 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine.

What is the SMILES notation for 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?

The canonical SMILES for 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is CCC1CC(NC(C)c2ccc(-c3ccnc(C(F)(F)F)c3)c(F)c2)=CN1.

What is the InChIKey of 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?

The InChIKey is ZFWZCTCEMXXFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F4N3/c1-3-15-10-16(11-26-15)27-12(2)13-4-5-17(18(21)8-13)14-6-7-25-19(9-14)20(22,23)24/h4-9,11-12,15,26-27H,3,10H2,1-2H3.

What are the key properties of 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine?

2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine has a molecular weight of 379.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-N-[1-[3-fluoro-4-[2-(trifluoromethyl)-4-pyridinyl]phenyl]ethyl]-2,3-dihydro-1H-pyrrol-4-amine is sourced from PubChem (CID 175256235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).