2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide

C29H34F4N4O4 — CID 90435613

IUPAC2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCCCOc1cc(OCC)c(-c2ccc(CC(=O)Nc3cnc(OCCN(C)C)c(C(F)(F)F)c3)c(F)c2)cn1
InChIInChI=1S/C29H34F4N4O4/c1-5-7-11-40-27-16-25(39-6-2)22(18-34-27)19-8-9-20(24(30)13-19)14-26(38)36-21-15-23(29(31,32)33)28(35-17-21)41-12-10-37(3)4/h8-9,13,15-18H,5-7,10-12,14H2,1-4H3,(H,36,38)
InChIKeyMCMAOQNARYZJGX-UHFFFAOYSA-N
MW578.61 g/mol
LogP6.00
Rot. Bonds14

About 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide

2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide (PubChem CID 90435613) has the molecular formula C29H34F4N4O4 and a molecular weight of 578.61 g/mol. Its IUPAC name is 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide
PubChem CID90435613
Molecular FormulaC29H34F4N4O4
Molecular Weight578.61 g/mol
Exact Mass578.25
IUPAC Name2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide
SMILESCCCCOc1cc(OCC)c(-c2ccc(CC(=O)Nc3cnc(OCCN(C)C)c(C(F)(F)F)c3)c(F)c2)cn1
InChIInChI=1S/C29H34F4N4O4/c1-5-7-11-40-27-16-25(39-6-2)22(18-34-27)19-8-9-20(24(30)13-19)14-26(38)36-21-15-23(29(31,32)33)28(35-17-21)41-12-10-37(3)4/h8-9,13,15-18H,5-7,10-12,14H2,1-4H3,(H,36,38)
InChIKeyMCMAOQNARYZJGX-UHFFFAOYSA-N
XLogP6.00
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.61
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The IUPAC name of 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide (CID 90435613) is 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The canonical SMILES for 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide is CCCCOc1cc(OCC)c(-c2ccc(CC(=O)Nc3cnc(OCCN(C)C)c(C(F)(F)F)c3)c(F)c2)cn1.
What is the InChIKey of 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
The InChIKey is MCMAOQNARYZJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F4N4O4/c1-5-7-11-40-27-16-25(39-6-2)22(18-34-27)19-8-9-20(24(30)13-19)14-26(38)36-21-15-23(29(31,32)33)28(35-17-21)41-12-10-37(3)4/h8-9,13,15-18H,5-7,10-12,14H2,1-4H3,(H,36,38).
What are the key properties of 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide?
2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide has a molecular weight of 578.61 g/mol, XLogP of 6.00, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-butoxy-4-ethoxy-3-pyridinyl)-2-fluorophenyl]-N-[6-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)-3-pyridinyl]acetamide is sourced from PubChem (CID 90435613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).