1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea

C22H30F3N3O3 — CID 91916266

IUPAC1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3/c1-2-10-26-21(30)28(19-8-13-31-14-9-19)18-6-11-27(12-7-18)20(29)16-4-3-5-17(15-16)22(23,24)25/h3-5,15,18-19H,2,6-14H2,1H3,(H,26,30)
InChIKeyDFUOXIXKNLUTIP-UHFFFAOYSA-N
MW441.49 g/mol
LogP3.91
Rot. Bonds5

About 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea

1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea (PubChem CID 91916266) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea
PubChem CID91916266
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H30F3N3O3/c1-2-10-26-21(30)28(19-8-13-31-14-9-19)18-6-11-27(12-7-18)20(29)16-4-3-5-17(15-16)22(23,24)25/h3-5,15,18-19H,2,6-14H2,1H3,(H,26,30)
InChIKeyDFUOXIXKNLUTIP-UHFFFAOYSA-N
XLogP3.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
The IUPAC name of 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea (CID 91916266) is 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
The canonical SMILES for 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea is CCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
The InChIKey is DFUOXIXKNLUTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-2-10-26-21(30)28(19-8-13-31-14-9-19)18-6-11-27(12-7-18)20(29)16-4-3-5-17(15-16)22(23,24)25/h3-5,15,18-19H,2,6-14H2,1H3,(H,26,30).
What are the key properties of 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea?
1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea has a molecular weight of 441.49 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-3-propyl-1-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]urea is sourced from PubChem (CID 91916266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).