(3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

C19H22FN7O — CID 72857200

IUPAC(3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)cc1F
InChIInChI=1S/C19H22FN7O/c1-13-3-4-15(9-16(13)20)19(28)26-7-5-14(6-8-26)18-24-23-17(25(18)2)10-27-12-21-11-22-27/h3-4,9,11-12,14H,5-8,10H2,1-2H3
InChIKeyWXBKVWDBQUTMGN-UHFFFAOYSA-N
MW383.43 g/mol
LogP1.92
Rot. Bonds4

About (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (PubChem CID 72857200) has the molecular formula C19H22FN7O and a molecular weight of 383.43 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
PubChem CID72857200
Molecular FormulaC19H22FN7O
Molecular Weight383.43 g/mol
Exact Mass383.19
IUPAC Name(3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)cc1F
InChIInChI=1S/C19H22FN7O/c1-13-3-4-15(9-16(13)20)19(28)26-7-5-14(6-8-26)18-24-23-17(25(18)2)10-27-12-21-11-22-27/h3-4,9,11-12,14H,5-8,10H2,1-2H3
InChIKeyWXBKVWDBQUTMGN-UHFFFAOYSA-N
XLogP1.92
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone (CID 72857200) is (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is Cc1ccc(C(=O)N2CCC(c3nnc(Cn4cncn4)n3C)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
The InChIKey is WXBKVWDBQUTMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O/c1-13-3-4-15(9-16(13)20)19(28)26-7-5-14(6-8-26)18-24-23-17(25(18)2)10-27-12-21-11-22-27/h3-4,9,11-12,14H,5-8,10H2,1-2H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone has a molecular weight of 383.43 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 72857200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).