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

C20H30F3N3O — CID 126696377

IUPAC1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(CCC)CC1
InChIInChI=1S/C20H30F3N3O/c1-3-5-12-26(18-9-13-25(11-4-2)14-10-18)19(27)24-17-8-6-7-16(15-17)20(21,22)23/h6-8,15,18H,3-5,9-14H2,1-2H3,(H,24,27)
InChIKeyXHZODNHIZPRPNR-UHFFFAOYSA-N
MW385.47 g/mol
LogP5.21
Rot. Bonds7

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

1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696377) has the molecular formula C20H30F3N3O and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696377
Molecular FormulaC20H30F3N3O
Molecular Weight385.47 g/mol
Exact Mass385.23
IUPAC Name1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(CCC)CC1
InChIInChI=1S/C20H30F3N3O/c1-3-5-12-26(18-9-13-25(11-4-2)14-10-18)19(27)24-17-8-6-7-16(15-17)20(21,22)23/h6-8,15,18H,3-5,9-14H2,1-2H3,(H,24,27)
InChIKeyXHZODNHIZPRPNR-UHFFFAOYSA-N
XLogP5.21
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696377) is 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCN(C(=O)Nc1cccc(C(F)(F)F)c1)C1CCN(CCC)CC1.
What is the InChIKey of 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is XHZODNHIZPRPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O/c1-3-5-12-26(18-9-13-25(11-4-2)14-10-18)19(27)24-17-8-6-7-16(15-17)20(21,22)23/h6-8,15,18H,3-5,9-14H2,1-2H3,(H,24,27).
What are the key properties of 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 385.47 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).