N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine

C24H25F5N2O — CID 42797612

About N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine

N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine (PubChem CID 42797612) has the molecular formula C24H25F5N2O and a molecular weight of 452.47 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine
• PubChem CID: 42797612
• Molecular Formula: C24H25F5N2O
• Molecular Weight: 452.47 g/mol
• Exact Mass: 452.19
• IUPAC Name: N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine
• SMILES: COCCCN(Cc1cc(F)cc(F)c1)Cc1cccn1Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H25F5N2O/c1-32-11-3-9-30(15-19-12-21(25)14-22(26)13-19)17-23-4-2-10-31(23)16-18-5-7-20(8-6-18)24(27,28)29/h2,4-8,10,12-14H,3,9,11,15-17H2,1H3
• InChIKey: ASLGTVKSUOCVHM-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.47
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine?

The IUPAC name of N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine (CID 42797612) is N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine.

What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine?

The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine is COCCCN(Cc1cc(F)cc(F)c1)Cc1cccn1Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine?

The InChIKey is ASLGTVKSUOCVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N2O/c1-32-11-3-9-30(15-19-12-21(25)14-22(26)13-19)17-23-4-2-10-31(23)16-18-5-7-20(8-6-18)24(27,28)29/h2,4-8,10,12-14H,3,9,11,15-17H2,1H3.

What are the key properties of N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine?

N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine has a molecular weight of 452.47 g/mol, XLogP of 5.87, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3,5-difluorophenyl)methyl]-3-methoxy-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrol-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 42797612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).