2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

C28H25F3N4O2 — CID 25218725

IUPAC2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H25F3N4O2/c1-35(19-20-8-4-2-5-9-20)27-33-18-24(26(36)32-16-17-37-23-10-6-3-7-11-23)25(34-27)21-12-14-22(15-13-21)28(29,30)31/h2-15,18H,16-17,19H2,1H3,(H,32,36)
InChIKeyQTANBYOAURNGKR-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.61
Rot. Bonds9

About 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide

2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (PubChem CID 25218725) has the molecular formula C28H25F3N4O2 and a molecular weight of 506.53 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
PubChem CID25218725
Molecular FormulaC28H25F3N4O2
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
SMILESCN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H25F3N4O2/c1-35(19-20-8-4-2-5-9-20)27-33-18-24(26(36)32-16-17-37-23-10-6-3-7-11-23)25(34-27)21-12-14-22(15-13-21)28(29,30)31/h2-15,18H,16-17,19H2,1H3,(H,32,36)
InChIKeyQTANBYOAURNGKR-UHFFFAOYSA-N
XLogP5.61
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide (CID 25218725) is 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is CN(Cc1ccccc1)c1ncc(C(=O)NCCOc2ccccc2)c(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
The InChIKey is QTANBYOAURNGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2/c1-35(19-20-8-4-2-5-9-20)27-33-18-24(26(36)32-16-17-37-23-10-6-3-7-11-23)25(34-27)21-12-14-22(15-13-21)28(29,30)31/h2-15,18H,16-17,19H2,1H3,(H,32,36).
What are the key properties of 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide?
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide has a molecular weight of 506.53 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 25218725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).