1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

C20H25FN6O — CID 72867858

IUPAC1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCOc1ccc(F)cc1CN1CCCC(c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C20H25FN6O/c1-25-19(13-27-9-7-22-14-27)23-24-20(25)15-4-3-8-26(11-15)12-16-10-17(21)5-6-18(16)28-2/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3
InChIKeyRAYSUUGNZKUFOA-UHFFFAOYSA-N
MW384.46 g/mol
LogP2.59
Rot. Bonds6

About 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 72867858) has the molecular formula C20H25FN6O and a molecular weight of 384.46 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID72867858
Molecular FormulaC20H25FN6O
Molecular Weight384.46 g/mol
Exact Mass384.21
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCOc1ccc(F)cc1CN1CCCC(c2nnc(Cn3ccnc3)n2C)C1
InChIInChI=1S/C20H25FN6O/c1-25-19(13-27-9-7-22-14-27)23-24-20(25)15-4-3-8-26(11-15)12-16-10-17(21)5-6-18(16)28-2/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3
InChIKeyRAYSUUGNZKUFOA-UHFFFAOYSA-N
XLogP2.59
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72905278
1-[(2-ethylphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72865571
4-[[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]pyridine
CID 97149770
1-[(2-chlorophenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 72917971
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]ethanamine
CID 72916662
(3S)-1-(1H-imidazol-5-ylmethyl)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97201816
(3-fluorophenyl)-[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 97188048
5-[[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 97201324
2-[3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]acetic acid
CID 72868361
(3S)-1-cycloheptyl-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
CID 97188602
[(3R)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201929
[(3S)-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97201930

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 72867858) is 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is COc1ccc(F)cc1CN1CCCC(c2nnc(Cn3ccnc3)n2C)C1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is RAYSUUGNZKUFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN6O/c1-25-19(13-27-9-7-22-14-27)23-24-20(25)15-4-3-8-26(11-15)12-16-10-17(21)5-6-18(16)28-2/h5-7,9-10,14-15H,3-4,8,11-13H2,1-2H3.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 384.46 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)methyl]-3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 72867858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).