cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide

C31H40F3N7O — CID 142488793

IUPACcyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C)nn2C)cc2c1NC(NC)N=C2.NC1CCCCC1
InChIInChI=1S/C25H27F3N6O.C6H13N/c1-5-15-8-17(9-18-13-30-24(29-3)32-23(15)18)20-12-21(33-34(20)4)31-22(35)11-16-10-19(25(26,27)28)7-6-14(16)2;7-6-4-2-1-3-5-6/h6-10,12-13,24,29,32H,5,11H2,1-4H3,(H,31,33,35);6H,1-5,7H2
InChIKeyRQXPJQZFVCPKAW-UHFFFAOYSA-N
MW583.70 g/mol
LogP5.78
Rot. Bonds6

About cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide

cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide (PubChem CID 142488793) has the molecular formula C31H40F3N7O and a molecular weight of 583.70 g/mol. Its IUPAC name is cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Namecyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide
PubChem CID142488793
Molecular FormulaC31H40F3N7O
Molecular Weight583.70 g/mol
Exact Mass583.32
IUPAC Namecyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide
SMILESCCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C)nn2C)cc2c1NC(NC)N=C2.NC1CCCCC1
InChIInChI=1S/C25H27F3N6O.C6H13N/c1-5-15-8-17(9-18-13-30-24(29-3)32-23(15)18)20-12-21(33-34(20)4)31-22(35)11-16-10-19(25(26,27)28)7-6-14(16)2;7-6-4-2-1-3-5-6/h6-10,12-13,24,29,32H,5,11H2,1-4H3,(H,31,33,35);6H,1-5,7H2
InChIKeyRQXPJQZFVCPKAW-UHFFFAOYSA-N
XLogP5.78
TPSA109.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.70
LogP ≤ 55.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide (CID 142488793) is cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide is CCc1cc(-c2cc(NC(=O)Cc3cc(C(F)(F)F)ccc3C)nn2C)cc2c1NC(NC)N=C2.NC1CCCCC1.
What is the InChIKey of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide?
The InChIKey is RQXPJQZFVCPKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O.C6H13N/c1-5-15-8-17(9-18-13-30-24(29-3)32-23(15)18)20-12-21(33-34(20)4)31-22(35)11-16-10-19(25(26,27)28)7-6-14(16)2;7-6-4-2-1-3-5-6/h6-10,12-13,24,29,32H,5,11H2,1-4H3,(H,31,33,35);6H,1-5,7H2.
What are the key properties of cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide?
cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide has a molecular weight of 583.70 g/mol, XLogP of 5.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanamine;N-[5-[8-ethyl-2-(methylamino)-1,2-dihydroquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 142488793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).