[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

C20H26F4N6O3 — CID 154888381

IUPAC[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)c(CN2CCC(Cn3cc(CNC(N)=O)nn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN6O.C2HF3O2/c1-13-2-3-17(19)15(8-13)11-24-6-4-14(5-7-24)10-25-12-16(22-23-25)9-21-18(20)26;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3,(H3,20,21,26);(H,6,7)
InChIKeyPCQPFBBDSQHLGO-UHFFFAOYSA-N
MW474.46 g/mol
LogP2.44
Rot. Bonds6

About [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid

[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (PubChem CID 154888381) has the molecular formula C20H26F4N6O3 and a molecular weight of 474.46 g/mol. Its IUPAC name is [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
PubChem CID154888381
Molecular FormulaC20H26F4N6O3
Molecular Weight474.46 g/mol
Exact Mass474.20
IUPAC Name[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid
SMILESCc1ccc(F)c(CN2CCC(Cn3cc(CNC(N)=O)nn3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25FN6O.C2HF3O2/c1-13-2-3-17(19)15(8-13)11-24-6-4-14(5-7-24)10-25-12-16(22-23-25)9-21-18(20)26;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3,(H3,20,21,26);(H,6,7)
InChIKeyPCQPFBBDSQHLGO-UHFFFAOYSA-N
XLogP2.44
TPSA126.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.46
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid (CID 154888381) is [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is Cc1ccc(F)c(CN2CCC(Cn3cc(CNC(N)=O)nn3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
The InChIKey is PCQPFBBDSQHLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN6O.C2HF3O2/c1-13-2-3-17(19)15(8-13)11-24-6-4-14(5-7-24)10-25-12-16(22-23-25)9-21-18(20)26;3-2(4,5)1(6)7/h2-3,8,12,14H,4-7,9-11H2,1H3,(H3,20,21,26);(H,6,7).
What are the key properties of [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid?
[1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid has a molecular weight of 474.46 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-[(2-fluoro-5-methylphenyl)methyl]piperidin-4-yl]methyl]triazol-4-yl]methylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154888381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).