[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

C18H21FN4O2 — CID 53192421

IUPAC[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1F
InChIInChI=1S/C18H21FN4O2/c1-25-15-5-4-13(10-14(15)19)18(24)23-8-6-12(7-9-23)17-20-16(21-22-17)11-2-3-11/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,21,22)
InChIKeyOCAITOYBVFOMMK-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.85
Rot. Bonds4

About [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone

[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (PubChem CID 53192421) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
PubChem CID53192421
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1F
InChIInChI=1S/C18H21FN4O2/c1-25-15-5-4-13(10-14(15)19)18(24)23-8-6-12(7-9-23)17-20-16(21-22-17)11-2-3-11/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,21,22)
InChIKeyOCAITOYBVFOMMK-UHFFFAOYSA-N
XLogP2.85
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457209
4-Methoxy-benzoic acid N'-[2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457163
4-Methoxy-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457510
4-Methoxy-benzoic acid N'-[2-(5-cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1460446
4-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 2340646
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-fluoro-4-methoxybenzamide
CID 17537531
(2-bromo-5-methoxyphenyl)-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 51133445
4-(5-Methyl-4H-1,2,4-triazol-3-YL)-1-[3-(trifluoromethoxy)benzoyl]piperidine
CID 53192371
(3-fluoro-4-methoxyphenyl)[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192719
[3-(4-ethyl-4H-1,2,4-triazol-3-yl)piperidino](3-fluoro-4-methoxyphenyl)methanone
CID 53192747
(3-fluoro-4-methoxyphenyl)[3-(4-propyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192800
(3-fluoro-4-methoxyphenyl)[3-(4-isopropyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192817

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The IUPAC name of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone (CID 53192421) is [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The canonical SMILES for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1F.
What is the InChIKey of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
The InChIKey is OCAITOYBVFOMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-25-15-5-4-13(10-14(15)19)18(24)23-8-6-12(7-9-23)17-20-16(21-22-17)11-2-3-11/h4-5,10-12H,2-3,6-9H2,1H3,(H,20,21,22).
What are the key properties of [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone?
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone has a molecular weight of 344.39 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone is sourced from PubChem (CID 53192421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).