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

C24H28F3N3O2 — CID 126696353

IUPAC1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F3N3O2/c1-2-7-22(31)29-14-12-21(13-15-29)30(17-18-8-4-3-5-9-18)23(32)28-20-11-6-10-19(16-20)24(25,26)27/h3-6,8-11,16,21H,2,7,12-15,17H2,1H3,(H,28,32)
InChIKeyMZWOOQCTMMZMHY-UHFFFAOYSA-N
MW447.50 g/mol
LogP5.53
Rot. Bonds6

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

1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 126696353) has the molecular formula C24H28F3N3O2 and a molecular weight of 447.50 g/mol. Its IUPAC name is 1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID126696353
Molecular FormulaC24H28F3N3O2
Molecular Weight447.50 g/mol
Exact Mass447.21
IUPAC Name1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
SMILESCCCC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H28F3N3O2/c1-2-7-22(31)29-14-12-21(13-15-29)30(17-18-8-4-3-5-9-18)23(32)28-20-11-6-10-19(16-20)24(25,26)27/h3-6,8-11,16,21H,2,7,12-15,17H2,1H3,(H,28,32)
InChIKeyMZWOOQCTMMZMHY-UHFFFAOYSA-N
XLogP5.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.50
LogP ≤ 55.53
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-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea (CID 126696353) is 1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is CCCC(=O)N1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MZWOOQCTMMZMHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N3O2/c1-2-7-22(31)29-14-12-21(13-15-29)30(17-18-8-4-3-5-9-18)23(32)28-20-11-6-10-19(16-20)24(25,26)27/h3-6,8-11,16,21H,2,7,12-15,17H2,1H3,(H,28,32).
What are the key properties of 1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 447.50 g/mol, XLogP of 5.53, 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-butanoylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126696353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).