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

C21H26FN5O2 — CID 126784138

IUPAC[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCN(C(=O)c3ccc(-n4cncn4)c(F)c3)CC2)C1
InChIInChI=1S/C21H26FN5O2/c1-15-3-2-8-26(12-15)20(28)16-6-9-25(10-7-16)21(29)17-4-5-19(18(22)11-17)27-14-23-13-24-27/h4-5,11,13-16H,2-3,6-10,12H2,1H3
InChIKeySPCODQWBNCPKFF-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.52
Rot. Bonds3

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

[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 126784138) has the molecular formula C21H26FN5O2 and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
PubChem CID126784138
Molecular FormulaC21H26FN5O2
Molecular Weight399.47 g/mol
Exact Mass399.21
IUPAC Name[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)C2CCN(C(=O)c3ccc(-n4cncn4)c(F)c3)CC2)C1
InChIInChI=1S/C21H26FN5O2/c1-15-3-2-8-26(12-15)20(28)16-6-9-25(10-7-16)21(29)17-4-5-19(18(22)11-17)27-14-23-13-24-27/h4-5,11,13-16H,2-3,6-10,12H2,1H3
InChIKeySPCODQWBNCPKFF-UHFFFAOYSA-N
XLogP2.52
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 ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

azepan-1-yl-[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]methanone
CID 126778964
(3-methylpiperidin-1-yl)-[1-(4-pyrimidin-5-ylbenzoyl)piperidin-4-yl]methanone
CID 134796273
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 119472224
[1-[1-(3,4-difluorophenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55777585
[(3R)-3-aminopiperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 124594340
(3-methylpiperidin-1-yl)-[1-(4-methylsulfinylbenzoyl)piperidin-4-yl]methanone
CID 86985291
[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 71970640
[1-(3-ethoxy-4-methoxybenzoyl)piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 55662274
[(3R)-1-(4-fluorobenzoyl)piperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94492733
[(3S)-1-(4-fluorobenzoyl)piperidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 94492735
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
[4-(1-aminoethyl)piperidin-1-yl]-[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119521017

Frequently Asked Questions

What is the IUPAC name of [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone (CID 126784138) is [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)C2CCN(C(=O)c3ccc(-n4cncn4)c(F)c3)CC2)C1.
What is the InChIKey of [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
The InChIKey is SPCODQWBNCPKFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O2/c1-15-3-2-8-26(12-15)20(28)16-6-9-25(10-7-16)21(29)17-4-5-19(18(22)11-17)27-14-23-13-24-27/h4-5,11,13-16H,2-3,6-10,12H2,1H3.
What are the key properties of [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone?
[1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 399.47 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-fluoro-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 126784138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).