4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide

C31H29F3N4O3 — CID 42829748

IUPAC4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)N(CC(=O)Nc2nc(-c3ccccc3)cn2-c2ccc(C(F)(F)F)cc2)CC2CCCO2)cc1
InChIInChI=1S/C31H29F3N4O3/c1-21-9-11-23(12-10-21)29(40)37(18-26-8-5-17-41-26)20-28(39)36-30-35-27(22-6-3-2-4-7-22)19-38(30)25-15-13-24(14-16-25)31(32,33)34/h2-4,6-7,9-16,19,26H,5,8,17-18,20H2,1H3,(H,35,36,39)
InChIKeyCKNSGTKPAXRRDI-UHFFFAOYSA-N
MW562.59 g/mol
LogP6.13
Rot. Bonds8

About 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide

4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide (PubChem CID 42829748) has the molecular formula C31H29F3N4O3 and a molecular weight of 562.59 g/mol. Its IUPAC name is 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
PubChem CID42829748
Molecular FormulaC31H29F3N4O3
Molecular Weight562.59 g/mol
Exact Mass562.22
IUPAC Name4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide
SMILESCc1ccc(C(=O)N(CC(=O)Nc2nc(-c3ccccc3)cn2-c2ccc(C(F)(F)F)cc2)CC2CCCO2)cc1
InChIInChI=1S/C31H29F3N4O3/c1-21-9-11-23(12-10-21)29(40)37(18-26-8-5-17-41-26)20-28(39)36-30-35-27(22-6-3-2-4-7-22)19-38(30)25-15-13-24(14-16-25)31(32,33)34/h2-4,6-7,9-16,19,26H,5,8,17-18,20H2,1H3,(H,35,36,39)
InChIKeyCKNSGTKPAXRRDI-UHFFFAOYSA-N
XLogP6.13
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.59
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
The IUPAC name of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide (CID 42829748) is 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide is Cc1ccc(C(=O)N(CC(=O)Nc2nc(-c3ccccc3)cn2-c2ccc(C(F)(F)F)cc2)CC2CCCO2)cc1.
What is the InChIKey of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
The InChIKey is CKNSGTKPAXRRDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N4O3/c1-21-9-11-23(12-10-21)29(40)37(18-26-8-5-17-41-26)20-28(39)36-30-35-27(22-6-3-2-4-7-22)19-38(30)25-15-13-24(14-16-25)31(32,33)34/h2-4,6-7,9-16,19,26H,5,8,17-18,20H2,1H3,(H,35,36,39).
What are the key properties of 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide?
4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide has a molecular weight of 562.59 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(oxolan-2-ylmethyl)-N-[2-oxo-2-[[4-phenyl-1-[4-(trifluoromethyl)phenyl]imidazol-2-yl]amino]ethyl]benzamide is sourced from PubChem (CID 42829748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).