1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

C23H28F3N3O — CID 126696274

IUPAC1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O/c1-2-13-28-14-11-21(12-15-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26/h3-10,16,21H,2,11-15,17H2,1H3,(H,27,30)
InChIKeyOVFGHVHGCRRVCI-UHFFFAOYSA-N
MW419.49 g/mol
LogP5.61
Rot. Bonds6

About 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea

1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696274) has the molecular formula C23H28F3N3O and a molecular weight of 419.49 g/mol. Its IUPAC name is 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696274
Molecular FormulaC23H28F3N3O
Molecular Weight419.49 g/mol
Exact Mass419.22
IUPAC Name1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N3O/c1-2-13-28-14-11-21(12-15-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26/h3-10,16,21H,2,11-15,17H2,1H3,(H,27,30)
InChIKeyOVFGHVHGCRRVCI-UHFFFAOYSA-N
XLogP5.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.49
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696274) is 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is OVFGHVHGCRRVCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O/c1-2-13-28-14-11-21(12-15-28)29(17-18-7-4-3-5-8-18)22(30)27-20-10-6-9-19(16-20)23(24,25)26/h3-10,16,21H,2,11-15,17H2,1H3,(H,27,30).
What are the key properties of 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 419.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).