N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

C25H29F5N4O3 — CID 176826379

About N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide

N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 176826379) has the molecular formula C25H29F5N4O3 and a molecular weight of 528.52 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
• PubChem CID: 176826379
• Molecular Formula: C25H29F5N4O3
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.22
• IUPAC Name: N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
• SMILES: CCN(C(=O)C1CC(N2CCOC(CO)C2)CN1c1cc(C(F)(F)F)cc(C)n1)c1ccc(F)c(F)c1
• InChI: InChI=1S/C25H29F5N4O3/c1-3-33(17-4-5-20(26)21(27)10-17)24(36)22-11-18(32-6-7-37-19(13-32)14-35)12-34(22)23-9-16(25(28,29)30)8-15(2)31-23/h4-5,8-10,18-19,22,35H,3,6-7,11-14H2,1-2H3
• InChIKey: GJXDSOWXSLFLLN-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 69.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 176826379) is N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is CCN(C(=O)C1CC(N2CCOC(CO)C2)CN1c1cc(C(F)(F)F)cc(C)n1)c1ccc(F)c(F)c1.

What is the InChIKey of N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

The InChIKey is GJXDSOWXSLFLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F5N4O3/c1-3-33(17-4-5-20(26)21(27)10-17)24(36)22-11-18(32-6-7-37-19(13-32)14-35)12-34(22)23-9-16(25(28,29)30)8-15(2)31-23/h4-5,8-10,18-19,22,35H,3,6-7,11-14H2,1-2H3.

What are the key properties of N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide?

N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 528.52 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-difluorophenyl)-N-ethyl-4-[2-(hydroxymethyl)morpholin-4-yl]-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 176826379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).