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

C24H30F3N3O — CID 126696379

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H30F3N3O/c1-2-3-14-29-15-12-22(13-16-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31)
InChIKeyGAXJUWTXAZDKOF-UHFFFAOYSA-N
MW433.52 g/mol
LogP6.00
Rot. Bonds7

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

1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696379) has the molecular formula C24H30F3N3O and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696379
Molecular FormulaC24H30F3N3O
Molecular Weight433.52 g/mol
Exact Mass433.23
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H30F3N3O/c1-2-3-14-29-15-12-22(13-16-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31)
InChIKeyGAXJUWTXAZDKOF-UHFFFAOYSA-N
XLogP6.00
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.52
LogP ≤ 56.00
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-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696379) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is GAXJUWTXAZDKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O/c1-2-3-14-29-15-12-22(13-16-29)30(18-19-8-5-4-6-9-19)23(31)28-21-11-7-10-20(17-21)24(25,26)27/h4-11,17,22H,2-3,12-16,18H2,1H3,(H,28,31).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 433.52 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).