1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

C22H31ClFN3O3 — CID 91906191

IUPAC1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H31ClFN3O3/c1-2-10-25-22(29)27(17-8-13-30-14-9-17)16-6-11-26(12-7-16)21(28)15-18-19(23)4-3-5-20(18)24/h3-5,16-17H,2,6-15H2,1H3,(H,25,29)
InChIKeyFDGKYXNLGVTGEF-UHFFFAOYSA-N
MW439.96 g/mol
LogP3.61
Rot. Bonds6

About 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea

1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (PubChem CID 91906191) has the molecular formula C22H31ClFN3O3 and a molecular weight of 439.96 g/mol. Its IUPAC name is 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.

Molecular Properties

Compound Name1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
PubChem CID91906191
Molecular FormulaC22H31ClFN3O3
Molecular Weight439.96 g/mol
Exact Mass439.20
IUPAC Name1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea
SMILESCCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C22H31ClFN3O3/c1-2-10-25-22(29)27(17-8-13-30-14-9-17)16-6-11-26(12-7-16)21(28)15-18-19(23)4-3-5-20(18)24/h3-5,16-17H,2,6-15H2,1H3,(H,25,29)
InChIKeyFDGKYXNLGVTGEF-UHFFFAOYSA-N
XLogP3.61
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The IUPAC name of 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea (CID 91906191) is 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea.
What is the SMILES notation for 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The canonical SMILES for 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is CCCNC(=O)N(C1CCOCC1)C1CCN(C(=O)Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
The InChIKey is FDGKYXNLGVTGEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31ClFN3O3/c1-2-10-25-22(29)27(17-8-13-30-14-9-17)16-6-11-26(12-7-16)21(28)15-18-19(23)4-3-5-20(18)24/h3-5,16-17H,2,6-15H2,1H3,(H,25,29).
What are the key properties of 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea?
1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea has a molecular weight of 439.96 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2-chloro-6-fluorophenyl)acetyl]piperidin-4-yl]-1-(oxan-4-yl)-3-propylurea is sourced from PubChem (CID 91906191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).