4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one

C18H16ClF4N3O — CID 24733270

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(C(F)(F)F)cn2)CCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClF4N3O/c19-15-9-14(20)3-1-12(15)11-26-8-7-25(6-5-17(26)27)16-4-2-13(10-24-16)18(21,22)23/h1-4,9-10H,5-8,11H2
InChIKeyFJFNUMUGALMZIM-UHFFFAOYSA-N
MW401.79 g/mol
LogP4.13
Rot. Bonds3

About 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one

4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one (PubChem CID 24733270) has the molecular formula C18H16ClF4N3O and a molecular weight of 401.79 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
PubChem CID24733270
Molecular FormulaC18H16ClF4N3O
Molecular Weight401.79 g/mol
Exact Mass401.09
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one
SMILESO=C1CCN(c2ccc(C(F)(F)F)cn2)CCN1Cc1ccc(F)cc1Cl
InChIInChI=1S/C18H16ClF4N3O/c19-15-9-14(20)3-1-12(15)11-26-8-7-25(6-5-17(26)27)16-4-2-13(10-24-16)18(21,22)23/h1-4,9-10H,5-8,11H2
InChIKeyFJFNUMUGALMZIM-UHFFFAOYSA-N
XLogP4.13
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one (CID 24733270) is 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one is O=C1CCN(c2ccc(C(F)(F)F)cn2)CCN1Cc1ccc(F)cc1Cl.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
The InChIKey is FJFNUMUGALMZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF4N3O/c19-15-9-14(20)3-1-12(15)11-26-8-7-25(6-5-17(26)27)16-4-2-13(10-24-16)18(21,22)23/h1-4,9-10H,5-8,11H2.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one?
4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one has a molecular weight of 401.79 g/mol, XLogP of 4.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).