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

C20H19ClF3N7O — CID 122191744

IUPAC[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H19ClF3N7O/c1-13-6-9-29(19-25-12-15(17(21)28-19)20(22,23)24)10-11-30(13)18(32)14-4-2-3-5-16(14)31-26-7-8-27-31/h2-5,7-8,12-13H,6,9-11H2,1H3/t13-/m1/s1
InChIKeyCZFJNTVOOOARTK-CYBMUJFWSA-N
MW465.87 g/mol
LogP3.47
Rot. Bonds3

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

[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (PubChem CID 122191744) has the molecular formula C20H19ClF3N7O and a molecular weight of 465.87 g/mol. Its IUPAC name is [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
PubChem CID122191744
Molecular FormulaC20H19ClF3N7O
Molecular Weight465.87 g/mol
Exact Mass465.13
IUPAC Name[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone
SMILESC[C@@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)CCN1C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C20H19ClF3N7O/c1-13-6-9-29(19-25-12-15(17(21)28-19)20(22,23)24)10-11-30(13)18(32)14-4-2-3-5-16(14)31-26-7-8-27-31/h2-5,7-8,12-13H,6,9-11H2,1H3/t13-/m1/s1
InChIKeyCZFJNTVOOOARTK-CYBMUJFWSA-N
XLogP3.47
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.87
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone (CID 122191744) is [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is C[C@@H]1CCN(c2ncc(C(F)(F)F)c(Cl)n2)CCN1C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
The InChIKey is CZFJNTVOOOARTK-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H19ClF3N7O/c1-13-6-9-29(19-25-12-15(17(21)28-19)20(22,23)24)10-11-30(13)18(32)14-4-2-3-5-16(14)31-26-7-8-27-31/h2-5,7-8,12-13H,6,9-11H2,1H3/t13-/m1/s1.
What are the key properties of [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone?
[(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone has a molecular weight of 465.87 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-4-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-7-methyl-1,4-diazepan-1-yl]-[2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 122191744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).