1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea

C21H25ClFN3O — CID 22430484

IUPAC1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H25ClFN3O/c1-15-6-7-18(22)12-20(15)25-21(27)24-13-16-8-10-26(11-9-16)14-17-4-2-3-5-19(17)23/h2-7,12,16H,8-11,13-14H2,1H3,(H2,24,25,27)
InChIKeyVXERBJGEAYBMEM-UHFFFAOYSA-N
MW389.90 g/mol
LogP4.82
Rot. Bonds5

About 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea

1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea (PubChem CID 22430484) has the molecular formula C21H25ClFN3O and a molecular weight of 389.90 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
PubChem CID22430484
Molecular FormulaC21H25ClFN3O
Molecular Weight389.90 g/mol
Exact Mass389.17
IUPAC Name1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea
SMILESCc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2ccccc2F)CC1
InChIInChI=1S/C21H25ClFN3O/c1-15-6-7-18(22)12-20(15)25-21(27)24-13-16-8-10-26(11-9-16)14-17-4-2-3-5-19(17)23/h2-7,12,16H,8-11,13-14H2,1H3,(H2,24,25,27)
InChIKeyVXERBJGEAYBMEM-UHFFFAOYSA-N
XLogP4.82
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.90
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea (CID 22430484) is 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea is Cc1ccc(Cl)cc1NC(=O)NCC1CCN(Cc2ccccc2F)CC1.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
The InChIKey is VXERBJGEAYBMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O/c1-15-6-7-18(22)12-20(15)25-21(27)24-13-16-8-10-26(11-9-16)14-17-4-2-3-5-19(17)23/h2-7,12,16H,8-11,13-14H2,1H3,(H2,24,25,27).
What are the key properties of 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea?
1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea has a molecular weight of 389.90 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)-3-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]urea is sourced from PubChem (CID 22430484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).