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

C24H29F4N3O — CID 126711300

IUPAC1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F4N3O/c1-2-3-13-30-14-11-20(12-15-30)31(17-18-7-5-4-6-8-18)23(32)29-19-9-10-22(25)21(16-19)24(26,27)28/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,29,32)
InChIKeyWCGOOMQGWKQUSZ-UHFFFAOYSA-N
MW451.51 g/mol
LogP6.14
Rot. Bonds7

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

1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 126711300) has the molecular formula C24H29F4N3O and a molecular weight of 451.51 g/mol. Its IUPAC name is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
PubChem CID126711300
Molecular FormulaC24H29F4N3O
Molecular Weight451.51 g/mol
Exact Mass451.22
IUPAC Name1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
SMILESCCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C24H29F4N3O/c1-2-3-13-30-14-11-20(12-15-30)31(17-18-7-5-4-6-8-18)23(32)29-19-9-10-22(25)21(16-19)24(26,27)28/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,29,32)
InChIKeyWCGOOMQGWKQUSZ-UHFFFAOYSA-N
XLogP6.14
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 56.14
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-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 126711300) is 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
The InChIKey is WCGOOMQGWKQUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F4N3O/c1-2-3-13-30-14-11-20(12-15-30)31(17-18-7-5-4-6-8-18)23(32)29-19-9-10-22(25)21(16-19)24(26,27)28/h4-10,16,20H,2-3,11-15,17H2,1H3,(H,29,32).
What are the key properties of 1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-butylpiperidin-4-yl)-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 451.51 g/mol, XLogP of 6.14, 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-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).