N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

C31H31F3N4O2 — CID 24826898

IUPACN-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F
InChIInChI=1S/C31H31F3N4O2/c1-4-37(5-2)16-8-18-40-28-15-13-25(20-27(28)31(32,33)34)36-30(39)24-11-10-22(3)23(19-24)12-14-26-21-35-29-9-6-7-17-38(26)29/h6-7,9-11,13,15,17,19-21H,4-5,8,16,18H2,1-3H3,(H,36,39)
InChIKeyJATQHUFYPZFBDA-UHFFFAOYSA-N
MW548.61 g/mol
LogP6.42
Rot. Bonds9

About N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide

N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (PubChem CID 24826898) has the molecular formula C31H31F3N4O2 and a molecular weight of 548.61 g/mol. Its IUPAC name is N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
PubChem CID24826898
Molecular FormulaC31H31F3N4O2
Molecular Weight548.61 g/mol
Exact Mass548.24
IUPAC NameN-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F
InChIInChI=1S/C31H31F3N4O2/c1-4-37(5-2)16-8-18-40-28-15-13-25(20-27(28)31(32,33)34)36-30(39)24-11-10-22(3)23(19-24)12-14-26-21-35-29-9-6-7-17-38(26)29/h6-7,9-11,13,15,17,19-21H,4-5,8,16,18H2,1-3H3,(H,36,39)
InChIKeyJATQHUFYPZFBDA-UHFFFAOYSA-N
XLogP6.42
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The IUPAC name of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide (CID 24826898) is N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide.
What is the SMILES notation for N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The canonical SMILES for N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is CCN(CC)CCCOc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccccn34)c2)cc1C(F)(F)F.
What is the InChIKey of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
The InChIKey is JATQHUFYPZFBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O2/c1-4-37(5-2)16-8-18-40-28-15-13-25(20-27(28)31(32,33)34)36-30(39)24-11-10-22(3)23(19-24)12-14-26-21-35-29-9-6-7-17-38(26)29/h6-7,9-11,13,15,17,19-21H,4-5,8,16,18H2,1-3H3,(H,36,39).
What are the key properties of N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide?
N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 548.61 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(diethylamino)propoxy]-3-(trifluoromethyl)phenyl]-3-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 24826898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).