4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

C28H30ClF3N4O4 — CID 175134624

IUPAC4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C20H19ClN4O2.C8H11F3O2/c1-11(2)12-5-4-6-14(9-12)18-23-19(25-20(24-18)27-3)15-10-13(17(22)26)7-8-16(15)21;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h4-11H,1-3H3,(H2,22,26);1-5H2,(H,12,13)
InChIKeyLNIQFYLDDDOYDT-UHFFFAOYSA-N
MW579.02 g/mol
LogP6.67
Rot. Bonds6

About 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 175134624) has the molecular formula C28H30ClF3N4O4 and a molecular weight of 579.02 g/mol. Its IUPAC name is 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID175134624
Molecular FormulaC28H30ClF3N4O4
Molecular Weight579.02 g/mol
Exact Mass578.19
IUPAC Name4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C20H19ClN4O2.C8H11F3O2/c1-11(2)12-5-4-6-14(9-12)18-23-19(25-20(24-18)27-3)15-10-13(17(22)26)7-8-16(15)21;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h4-11H,1-3H3,(H2,22,26);1-5H2,(H,12,13)
InChIKeyLNIQFYLDDDOYDT-UHFFFAOYSA-N
XLogP6.67
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.02
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 175134624) is 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is COc1nc(-c2cccc(C(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)C1(C(F)(F)F)CCCCC1.
What is the InChIKey of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is LNIQFYLDDDOYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2.C8H11F3O2/c1-11(2)12-5-4-6-14(9-12)18-23-19(25-20(24-18)27-3)15-10-13(17(22)26)7-8-16(15)21;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h4-11H,1-3H3,(H2,22,26);1-5H2,(H,12,13).
What are the key properties of 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 579.02 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-methoxy-6-(3-propan-2-ylphenyl)-1,3,5-triazin-2-yl]benzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 175134624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).