4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C19H20F3N3O — CID 42358618

IUPAC4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccc(C(F)(F)F)c2)CCN1Cc1ccccn1
InChIInChI=1S/C19H20F3N3O/c20-19(21,22)16-5-3-4-15(12-16)13-24-9-7-18(26)25(11-10-24)14-17-6-1-2-8-23-17/h1-6,8,12H,7,9-11,13-14H2
InChIKeyUVKLCZAYCLRPGI-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.33
Rot. Bonds4

About 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 42358618) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID42358618
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cccc(C(F)(F)F)c2)CCN1Cc1ccccn1
InChIInChI=1S/C19H20F3N3O/c20-19(21,22)16-5-3-4-15(12-16)13-24-9-7-18(26)25(11-10-24)14-17-6-1-2-8-23-17/h1-6,8,12H,7,9-11,13-14H2
InChIKeyUVKLCZAYCLRPGI-UHFFFAOYSA-N
XLogP3.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 42358618) is 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cccc(C(F)(F)F)c2)CCN1Cc1ccccn1.
What is the InChIKey of 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is UVKLCZAYCLRPGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O/c20-19(21,22)16-5-3-4-15(12-16)13-24-9-7-18(26)25(11-10-24)14-17-6-1-2-8-23-17/h1-6,8,12H,7,9-11,13-14H2.
What are the key properties of 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 363.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42358618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).