N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide

C21H15F6N3O — CID 142667584

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cncnc1-c1ccccc1
InChIInChI=1S/C21H15F6N3O/c1-30(11-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)19(31)17-10-28-12-29-18(17)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeySOCRJURXTNYJOG-UHFFFAOYSA-N
MW439.36 g/mol
LogP5.45
Rot. Bonds4

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide (PubChem CID 142667584) has the molecular formula C21H15F6N3O and a molecular weight of 439.36 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
PubChem CID142667584
Molecular FormulaC21H15F6N3O
Molecular Weight439.36 g/mol
Exact Mass439.11
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cncnc1-c1ccccc1
InChIInChI=1S/C21H15F6N3O/c1-30(11-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)19(31)17-10-28-12-29-18(17)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3
InChIKeySOCRJURXTNYJOG-UHFFFAOYSA-N
XLogP5.45
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.36
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide (CID 142667584) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cncnc1-c1ccccc1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide?
The InChIKey is SOCRJURXTNYJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6N3O/c1-30(11-13-7-15(20(22,23)24)9-16(8-13)21(25,26)27)19(31)17-10-28-12-29-18(17)14-5-3-2-4-6-14/h2-10,12H,11H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide has a molecular weight of 439.36 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 142667584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).