azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone

C21H26FN5O2 — CID 126778964

IUPACazepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(-n2cncn2)c(F)c1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H26FN5O2/c22-18-13-17(5-6-19(18)27-15-23-14-24-27)21(29)26-11-7-16(8-12-26)20(28)25-9-3-1-2-4-10-25/h5-6,13-16H,1-4,7-12H2
InChIKeyIIWIYSKJOHKKCZ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.66
Rot. Bonds3

About azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone

azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone (PubChem CID 126778964) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone
PubChem CID126778964
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Nameazepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone
SMILESO=C(c1ccc(-n2cncn2)c(F)c1)N1CCC(C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C21H26FN5O2/c22-18-13-17(5-6-19(18)27-15-23-14-24-27)21(29)26-11-7-16(8-12-26)20(28)25-9-3-1-2-4-10-25/h5-6,13-16H,1-4,7-12H2
InChIKeyIIWIYSKJOHKKCZ-UHFFFAOYSA-N
XLogP2.66
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone with MolForge

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Related Compounds

[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 126784138
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 119472224
(3R)-4-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]morpholine-3-carboxylic acid
CID 125153726
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71970640
[1-(2,1,3-benzoxadiazole-5-carbonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 70755584
[4-(1-aminoethyl)piperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119521017
4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 113003785
(3-fluoro-4-methylphenyl)-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]methanone
CID 52812393
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
azepan-1-yl-[1-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-4-yl]methanone
CID 31611555
1-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]butan-1-one
CID 91447170

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone (CID 126778964) is azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone is O=C(c1ccc(-n2cncn2)c(F)c1)N1CCC(C(=O)N2CCCCCC2)CC1.
What is the InChIKey of azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone?
The InChIKey is IIWIYSKJOHKKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c22-18-13-17(5-6-19(18)27-15-23-14-24-27)21(29)26-11-7-16(8-12-26)20(28)25-9-3-1-2-4-10-25/h5-6,13-16H,1-4,7-12H2.
What are the key properties of azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone?
azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone has a molecular weight of 399.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone is sourced from PubChem (CID 126778964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).