3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea

C22H27F2N3O2 — CID 20908214

IUPAC3-(2,5-difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea
SMILESCCN1CCC(CC1)N(CC2=CC(=CC=C2)OC)C(=O)NC3=C(C=CC(=C3)F)F
InChIInChI=1S/C22H27F2N3O2/c1-3-26-11-9-18(10-12-26)27(15-16-5-4-6-19(13-16)29-2)22(28)25-21-14-17(23)7-8-20(21)24/h4-8,13-14,18H,3,9-12,15H2,1-2H3,(H,25,28)
InChIKeyJZFJHQQVOWTMMM-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.70
Rot. Bonds6

About 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea

3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea (PubChem CID 20908214) has the molecular formula C22H27F2N3O2 and a molecular weight of 403.50 g/mol. Its IUPAC name is 3-(2,5-difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea
PubChem CID20908214
Molecular FormulaC22H27F2N3O2
Molecular Weight403.50 g/mol
Exact Mass403.21
IUPAC Name3-(2,5-difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea
SMILESCCN1CCC(CC1)N(CC2=CC(=CC=C2)OC)C(=O)NC3=C(C=CC(=C3)F)F
InChIInChI=1S/C22H27F2N3O2/c1-3-26-11-9-18(10-12-26)27(15-16-5-4-6-19(13-16)29-2)22(28)25-21-14-17(23)7-8-20(21)24/h4-8,13-14,18H,3,9-12,15H2,1-2H3,(H,25,28)
InChIKeyJZFJHQQVOWTMMM-UHFFFAOYSA-N
XLogP3.70
TPSA44.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity516

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea (CID 20908214) is 3-(2,5-difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea is CCN1CCC(CC1)N(CC2=CC(=CC=C2)OC)C(=O)NC3=C(C=CC(=C3)F)F.
What is the InChIKey of 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea?
The InChIKey is JZFJHQQVOWTMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O2/c1-3-26-11-9-18(10-12-26)27(15-16-5-4-6-19(13-16)29-2)22(28)25-21-14-17(23)7-8-20(21)24/h4-8,13-14,18H,3,9-12,15H2,1-2H3,(H,25,28).
What are the key properties of 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea?
3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea has a molecular weight of 403.50 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-Difluorophenyl)-1-(1-ethylpiperidin-4-yl)-1-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 20908214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).