1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea

C22H27F2N3O — CID 20714101

IUPAC1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C)cc1CN1CCCC(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H27F2N3O/c1-15-5-8-21(26-22(28)25-2)18(10-15)14-27-9-3-4-16(13-27)11-17-6-7-19(23)12-20(17)24/h5-8,10,12,16H,3-4,9,11,13-14H2,1-2H3,(H2,25,26,28)
InChIKeyIZZVXXYADINXGZ-UHFFFAOYSA-N
MW387.47 g/mol
LogP4.48
Rot. Bonds5

About 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea

1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea (PubChem CID 20714101) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea
PubChem CID20714101
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C)cc1CN1CCCC(Cc2ccc(F)cc2F)C1
InChIInChI=1S/C22H27F2N3O/c1-15-5-8-21(26-22(28)25-2)18(10-15)14-27-9-3-4-16(13-27)11-17-6-7-19(23)12-20(17)24/h5-8,10,12,16H,3-4,9,11,13-14H2,1-2H3,(H2,25,26,28)
InChIKeyIZZVXXYADINXGZ-UHFFFAOYSA-N
XLogP4.48
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea?
The IUPAC name of 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea (CID 20714101) is 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea.
What is the SMILES notation for 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea?
The canonical SMILES for 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea is CNC(=O)Nc1ccc(C)cc1CN1CCCC(Cc2ccc(F)cc2F)C1.
What is the InChIKey of 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea?
The InChIKey is IZZVXXYADINXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-15-5-8-21(26-22(28)25-2)18(10-15)14-27-9-3-4-16(13-27)11-17-6-7-19(23)12-20(17)24/h5-8,10,12,16H,3-4,9,11,13-14H2,1-2H3,(H2,25,26,28).
What are the key properties of 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea?
1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea has a molecular weight of 387.47 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[3-[(2,4-difluorophenyl)methyl]piperidin-1-yl]methyl]-4-methylphenyl]-3-methylurea is sourced from PubChem (CID 20714101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).