1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea

C24H35F3N4O2 — CID 20908241

IUPAC1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCC(N(CCCN2CCC(C)CC2)C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H35F3N4O2/c1-18-8-14-29(15-9-18)12-5-13-31(20-10-16-30(17-11-20)19(2)32)23(33)28-22-7-4-3-6-21(22)24(25,26)27/h3-4,6-7,18,20H,5,8-17H2,1-2H3,(H,28,33)
InChIKeyVVBBIIUVFJBFIM-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.67
Rot. Bonds6

About 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea

1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 20908241) has the molecular formula C24H35F3N4O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID20908241
Molecular FormulaC24H35F3N4O2
Molecular Weight468.56 g/mol
Exact Mass468.27
IUPAC Name1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea
SMILESCC(=O)N1CCC(N(CCCN2CCC(C)CC2)C(=O)Nc2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C24H35F3N4O2/c1-18-8-14-29(15-9-18)12-5-13-31(20-10-16-30(17-11-20)19(2)32)23(33)28-22-7-4-3-6-21(22)24(25,26)27/h3-4,6-7,18,20H,5,8-17H2,1-2H3,(H,28,33)
InChIKeyVVBBIIUVFJBFIM-UHFFFAOYSA-N
XLogP4.67
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea (CID 20908241) is 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea is CC(=O)N1CCC(N(CCCN2CCC(C)CC2)C(=O)Nc2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is VVBBIIUVFJBFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35F3N4O2/c1-18-8-14-29(15-9-18)12-5-13-31(20-10-16-30(17-11-20)19(2)32)23(33)28-22-7-4-3-6-21(22)24(25,26)27/h3-4,6-7,18,20H,5,8-17H2,1-2H3,(H,28,33).
What are the key properties of 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea?
1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 468.56 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-acetylpiperidin-4-yl)-1-[3-(4-methylpiperidin-1-yl)propyl]-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 20908241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).