1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

C22H26F3N3O — CID 23609181

IUPAC1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CN2CCC(CNC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H26F3N3O/c1-16-5-7-18(8-6-16)15-28-11-9-17(10-12-28)14-26-21(29)27-20-4-2-3-19(13-20)22(23,24)25/h2-8,13,17H,9-12,14-15H2,1H3,(H2,26,27,29)
InChIKeyCETMVZMPXNISCN-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.05
Rot. Bonds5

About 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 23609181) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID23609181
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCc1ccc(CN2CCC(CNC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C22H26F3N3O/c1-16-5-7-18(8-6-16)15-28-11-9-17(10-12-28)14-26-21(29)27-20-4-2-3-19(13-20)22(23,24)25/h2-8,13,17H,9-12,14-15H2,1H3,(H2,26,27,29)
InChIKeyCETMVZMPXNISCN-UHFFFAOYSA-N
XLogP5.05
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 23609181) is 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is Cc1ccc(CN2CCC(CNC(=O)Nc3cccc(C(F)(F)F)c3)CC2)cc1.
What is the InChIKey of 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is CETMVZMPXNISCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-16-5-7-18(8-6-16)15-28-11-9-17(10-12-28)14-26-21(29)27-20-4-2-3-19(13-20)22(23,24)25/h2-8,13,17H,9-12,14-15H2,1H3,(H2,26,27,29).
What are the key properties of 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 405.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 23609181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).