1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea

C23H30FN3O3 — CID 171487606

IUPAC1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)C2CCN(CC(O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H30FN3O3/c1-26(23(29)25-15-17-3-9-21(30-2)10-4-17)20-11-13-27(14-12-20)16-22(28)18-5-7-19(24)8-6-18/h3-10,20,22,28H,11-16H2,1-2H3,(H,25,29)
InChIKeyPMSOSTYXNZUQTB-UHFFFAOYSA-N
MW415.51 g/mol
LogP3.17
Rot. Bonds7

About 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea

1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea (PubChem CID 171487606) has the molecular formula C23H30FN3O3 and a molecular weight of 415.51 g/mol. Its IUPAC name is 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
PubChem CID171487606
Molecular FormulaC23H30FN3O3
Molecular Weight415.51 g/mol
Exact Mass415.23
IUPAC Name1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea
SMILESCOc1ccc(CNC(=O)N(C)C2CCN(CC(O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H30FN3O3/c1-26(23(29)25-15-17-3-9-21(30-2)10-4-17)20-11-13-27(14-12-20)16-22(28)18-5-7-19(24)8-6-18/h3-10,20,22,28H,11-16H2,1-2H3,(H,25,29)
InChIKeyPMSOSTYXNZUQTB-UHFFFAOYSA-N
XLogP3.17
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.51
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
The IUPAC name of 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea (CID 171487606) is 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea.
What is the SMILES notation for 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
The canonical SMILES for 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea is COc1ccc(CNC(=O)N(C)C2CCN(CC(O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
The InChIKey is PMSOSTYXNZUQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O3/c1-26(23(29)25-15-17-3-9-21(30-2)10-4-17)20-11-13-27(14-12-20)16-22(28)18-5-7-19(24)8-6-18/h3-10,20,22,28H,11-16H2,1-2H3,(H,25,29).
What are the key properties of 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea?
1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea has a molecular weight of 415.51 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(4-fluorophenyl)-2-hydroxyethyl]piperidin-4-yl]-3-[(4-methoxyphenyl)methyl]-1-methylurea is sourced from PubChem (CID 171487606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).