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

C21H22F3N7O — CID 122191746

IUPAC[(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIInChI=1S/C21H22F3N7O/c1-14-7-10-29(19-17(21(22,23)24)13-25-15(2)28-19)11-12-30(14)20(32)16-5-3-4-6-18(16)31-26-8-9-27-31/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyBYNDBSNHEHAYRO-CQSZACIVSA-N
MW445.45 g/mol
LogP3.13
Rot. Bonds3

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

[(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191746) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is [(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID122191746
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name[(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESCc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1
InChIInChI=1S/C21H22F3N7O/c1-14-7-10-29(19-17(21(22,23)24)13-25-15(2)28-19)11-12-30(14)20(32)16-5-3-4-6-18(16)31-26-8-9-27-31/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1
InChIKeyBYNDBSNHEHAYRO-CQSZACIVSA-N
XLogP3.13
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.13
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-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 122191746) is [(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is Cc1ncc(C(F)(F)F)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1.
What is the InChIKey of [(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is BYNDBSNHEHAYRO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-14-7-10-29(19-17(21(22,23)24)13-25-15(2)28-19)11-12-30(14)20(32)16-5-3-4-6-18(16)31-26-8-9-27-31/h3-6,8-9,13-14H,7,10-12H2,1-2H3/t14-/m1/s1.
What are the key properties of [(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-7-methyl-4-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 445.45 g/mol, XLogP of 3.13, 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-[2-methyl-5-(trifluoromethyl)pyrimidin-4-yl]-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).