1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea

C31H36F3N3O2 — CID 126711335

IUPAC1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H36F3N3O2/c1-3-10-23(2)36-19-17-26(18-20-36)37(22-24-11-6-4-7-12-24)30(38)35-25-15-16-29(28(21-25)31(32,33)34)39-27-13-8-5-9-14-27/h4-9,11-16,21,23,26H,3,10,17-20,22H2,1-2H3,(H,35,38)
InChIKeyBOSIVOGOHXWTJG-UHFFFAOYSA-N
MW539.64 g/mol
LogP8.18
Rot. Bonds9

About 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea

1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea (PubChem CID 126711335) has the molecular formula C31H36F3N3O2 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea
PubChem CID126711335
Molecular FormulaC31H36F3N3O2
Molecular Weight539.64 g/mol
Exact Mass539.28
IUPAC Name1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea
SMILESCCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C31H36F3N3O2/c1-3-10-23(2)36-19-17-26(18-20-36)37(22-24-11-6-4-7-12-24)30(38)35-25-15-16-29(28(21-25)31(32,33)34)39-27-13-8-5-9-14-27/h4-9,11-16,21,23,26H,3,10,17-20,22H2,1-2H3,(H,35,38)
InChIKeyBOSIVOGOHXWTJG-UHFFFAOYSA-N
XLogP8.18
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea (CID 126711335) is 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea is CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Oc3ccccc3)c(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea?
The InChIKey is BOSIVOGOHXWTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F3N3O2/c1-3-10-23(2)36-19-17-26(18-20-36)37(22-24-11-6-4-7-12-24)30(38)35-25-15-16-29(28(21-25)31(32,33)34)39-27-13-8-5-9-14-27/h4-9,11-16,21,23,26H,3,10,17-20,22H2,1-2H3,(H,35,38).
What are the key properties of 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea has a molecular weight of 539.64 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-phenoxy-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 126711335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).