[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

C22H24F3N7O — CID 24965286

IUPAC[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(C)n3)CC[C@H]2C)c1
InChIInChI=1S/C22H24F3N7O/c1-14-4-5-19(32-27-7-8-28-32)17(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-18(16(3)29-21)22(23,24)25/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1
InChIKeyNJWCKDWXWLTKKL-OAHLLOKOSA-N
MW459.48 g/mol
LogP3.43
Rot. Bonds3

About [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone

[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (PubChem CID 24965286) has the molecular formula C22H24F3N7O and a molecular weight of 459.48 g/mol. Its IUPAC name is [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
PubChem CID24965286
Molecular FormulaC22H24F3N7O
Molecular Weight459.48 g/mol
Exact Mass459.20
IUPAC Name[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
SMILESCc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(C)n3)CC[C@H]2C)c1
InChIInChI=1S/C22H24F3N7O/c1-14-4-5-19(32-27-7-8-28-32)17(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-18(16(3)29-21)22(23,24)25/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1
InChIKeyNJWCKDWXWLTKKL-OAHLLOKOSA-N
XLogP3.43
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone (CID 24965286) is [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)c(C)n3)CC[C@H]2C)c1.
What is the InChIKey of [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is NJWCKDWXWLTKKL-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H24F3N7O/c1-14-4-5-19(32-27-7-8-28-32)17(12-14)20(33)31-11-10-30(9-6-15(31)2)21-26-13-18(16(3)29-21)22(23,24)25/h4-5,7-8,12-13,15H,6,9-11H2,1-3H3/t15-/m1/s1.
What are the key properties of [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone?
[(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 459.48 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyl-4-[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]-1,4-diazepan-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 24965286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).