3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

C29H32ClF3N4O4 — CID 174227597

IUPAC3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C21H21ClN4O2.C8H11F3O2/c1-21(2,3)14-7-5-6-13(10-14)18-24-19(26-20(25-18)28-4)15-11-12(17(23)27)8-9-16(15)22;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h5-11H,1-4H3,(H2,23,27);1-5H2,(H,12,13)
InChIKeySBYWCENNJVFRDY-UHFFFAOYSA-N
MW593.05 g/mol
LogP6.85
Rot. Bonds5

About 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid

3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 174227597) has the molecular formula C29H32ClF3N4O4 and a molecular weight of 593.05 g/mol. Its IUPAC name is 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID174227597
Molecular FormulaC29H32ClF3N4O4
Molecular Weight593.05 g/mol
Exact Mass592.21
IUPAC Name3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCOc1nc(-c2cccc(C(C)(C)C)c2)nc(-c2cc(C(N)=O)ccc2Cl)n1.O=C(O)C1(C(F)(F)F)CCCCC1
InChIInChI=1S/C21H21ClN4O2.C8H11F3O2/c1-21(2,3)14-7-5-6-13(10-14)18-24-19(26-20(25-18)28-4)15-11-12(17(23)27)8-9-16(15)22;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h5-11H,1-4H3,(H2,23,27);1-5H2,(H,12,13)
InChIKeySBYWCENNJVFRDY-UHFFFAOYSA-N
XLogP6.85
TPSA128.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.05
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 174227597) is 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is COc1nc(-c2cccc(C(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 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is SBYWCENNJVFRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C8H11F3O2/c1-21(2,3)14-7-5-6-13(10-14)18-24-19(26-20(25-18)28-4)15-11-12(17(23)27)8-9-16(15)22;9-8(10,11)7(6(12)13)4-2-1-3-5-7/h5-11H,1-4H3,(H2,23,27);1-5H2,(H,12,13).
What are the key properties of 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid?
3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 593.05 g/mol, XLogP of 6.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-tert-butylphenyl)-6-methoxy-1,3,5-triazin-2-yl]-4-chlorobenzamide;1-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174227597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).