1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C20H23F3N4O2 — CID 26325331

IUPAC1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccn(CCC(=O)N2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H23F3N4O2/c1-15-6-10-27(24-15)11-8-18(28)25-9-7-19(29)26(13-12-25)14-16-4-2-3-5-17(16)20(21,22)23/h2-6,10H,7-9,11-14H2,1H3
InChIKeyRHFZNIJOHXCILZ-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.86
Rot. Bonds5

About 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 26325331) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID26325331
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCc1ccn(CCC(=O)N2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)n1
InChIInChI=1S/C20H23F3N4O2/c1-15-6-10-27(24-15)11-8-18(28)25-9-7-19(29)26(13-12-25)14-16-4-2-3-5-17(16)20(21,22)23/h2-6,10H,7-9,11-14H2,1H3
InChIKeyRHFZNIJOHXCILZ-UHFFFAOYSA-N
XLogP2.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42320171
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
1-(4-benzylpiperidin-1-yl)-3-[1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl]propan-1-one
CID 42567654
4-propyl-1-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-5-one
CID 42419626
1-(4-fluorophenyl)-4-[4-[(2-methylphenyl)methyl]-5-oxo-1,4-diazepan-1-yl]butane-1,4-dione
CID 42348606
1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26337012
1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143
1-(4-methylpiperazin-1-yl)-3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]propan-1-one
CID 99788111
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidine-2,4-dione
CID 79515562
1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 115101791
N-(3-methoxyphenyl)-4-[3-(3-methylpyrazol-1-yl)propanoyl]-1,4-diazepane-1-carboxamide
CID 138386527

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 26325331) is 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is Cc1ccn(CCC(=O)N2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)n1.
What is the InChIKey of 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is RHFZNIJOHXCILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c1-15-6-10-27(24-15)11-8-18(28)25-9-7-19(29)26(13-12-25)14-16-4-2-3-5-17(16)20(21,22)23/h2-6,10H,7-9,11-14H2,1H3.
What are the key properties of 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 408.42 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26325331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).