4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid

C30H27ClF3N3O4 — CID 21070927

IUPAC4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(C(F)(F)F)=N1
InChIInChI=1S/C30H27ClF3N3O4/c1-19-25(28(39)40)26(21-8-6-9-22(31)18-21)37(29(35-19)30(32,33)34)17-7-16-36(2)27(38)20-12-14-24(15-13-20)41-23-10-4-3-5-11-23/h3-6,8-15,18,26H,7,16-17H2,1-2H3,(H,39,40)
InChIKeyQSSSLGAOVWPAIE-UHFFFAOYSA-N
MW586.01 g/mol
LogP6.97
Rot. Bonds9

About 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid

4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid (PubChem CID 21070927) has the molecular formula C30H27ClF3N3O4 and a molecular weight of 586.01 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid
PubChem CID21070927
Molecular FormulaC30H27ClF3N3O4
Molecular Weight586.01 g/mol
Exact Mass585.16
IUPAC Name4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(C(F)(F)F)=N1
InChIInChI=1S/C30H27ClF3N3O4/c1-19-25(28(39)40)26(21-8-6-9-22(31)18-21)37(29(35-19)30(32,33)34)17-7-16-36(2)27(38)20-12-14-24(15-13-20)41-23-10-4-3-5-11-23/h3-6,8-15,18,26H,7,16-17H2,1-2H3,(H,39,40)
InChIKeyQSSSLGAOVWPAIE-UHFFFAOYSA-N
XLogP6.97
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.01
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid (CID 21070927) is 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(Cl)c2)N(CCCN(C)C(=O)c2ccc(Oc3ccccc3)cc2)C(C(F)(F)F)=N1.
What is the InChIKey of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid?
The InChIKey is QSSSLGAOVWPAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF3N3O4/c1-19-25(28(39)40)26(21-8-6-9-22(31)18-21)37(29(35-19)30(32,33)34)17-7-16-36(2)27(38)20-12-14-24(15-13-20)41-23-10-4-3-5-11-23/h3-6,8-15,18,26H,7,16-17H2,1-2H3,(H,39,40).
What are the key properties of 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid?
4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid has a molecular weight of 586.01 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-6-methyl-3-[3-[methyl-(4-phenoxybenzoyl)amino]propyl]-2-(trifluoromethyl)-4H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 21070927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).