3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

C41H47F3N6O5 — CID 123451946

About 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide

3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (PubChem CID 123451946) has the molecular formula C41H47F3N6O5 and a molecular weight of 760.86 g/mol. Its IUPAC name is 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
• PubChem CID: 123451946
• Molecular Formula: C41H47F3N6O5
• Molecular Weight: 760.86 g/mol
• Exact Mass: 760.36
• IUPAC Name: 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide
• SMILES: COCC1CCCN1c1ccc(NC(=O)c2cccc(C(=O)NCCN3CCOCC3)c2)c(-c2cc(C(O)N(C)Cc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C41H47F3N6O5/c1-48(26-28-6-3-9-32(22-28)41(42,43)44)40(53)31-13-14-45-37(24-31)35-25-33(50-16-5-10-34(50)27-54-2)11-12-36(35)47-39(52)30-8-4-7-29(23-30)38(51)46-15-17-49-18-20-55-21-19-49/h3-4,6-9,11-14,22-25,34,40,53H,5,10,15-21,26-27H2,1-2H3,(H,46,51)(H,47,52)
• InChIKey: CMVWLQVYZICHLP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 119.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.86
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide (CID 123451946) is 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is COCC1CCCN1c1ccc(NC(=O)c2cccc(C(=O)NCCN3CCOCC3)c2)c(-c2cc(C(O)N(C)Cc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

The InChIKey is CMVWLQVYZICHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F3N6O5/c1-48(26-28-6-3-9-32(22-28)41(42,43)44)40(53)31-13-14-45-37(24-31)35-25-33(50-16-5-10-34(50)27-54-2)11-12-36(35)47-39(52)30-8-4-7-29(23-30)38(51)46-15-17-49-18-20-55-21-19-49/h3-4,6-9,11-14,22-25,34,40,53H,5,10,15-21,26-27H2,1-2H3,(H,46,51)(H,47,52).

What are the key properties of 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide?

3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide has a molecular weight of 760.86 g/mol, XLogP of 5.82, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[4-[hydroxy-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]methyl]-2-pyridinyl]-4-[2-(methoxymethyl)pyrrolidin-1-yl]phenyl]-1-N-(2-morpholin-4-ylethyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 123451946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).