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

C23H30FN3O2 — CID 20714094

IUPAC1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C)cc1C(O)CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O2/c1-16-3-8-21(26-23(29)25-2)20(13-16)22(28)15-27-11-9-18(10-12-27)14-17-4-6-19(24)7-5-17/h3-8,13,18,22,28H,9-12,14-15H2,1-2H3,(H2,25,26,29)
InChIKeyNDOXQUQDGIEQPB-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.87
Rot. Bonds6

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

1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea (PubChem CID 20714094) has the molecular formula C23H30FN3O2 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
PubChem CID20714094
Molecular FormulaC23H30FN3O2
Molecular Weight399.51 g/mol
Exact Mass399.23
IUPAC Name1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
SMILESCNC(=O)Nc1ccc(C)cc1C(O)CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C23H30FN3O2/c1-16-3-8-21(26-23(29)25-2)20(13-16)22(28)15-27-11-9-18(10-12-27)14-17-4-6-19(24)7-5-17/h3-8,13,18,22,28H,9-12,14-15H2,1-2H3,(H2,25,26,29)
InChIKeyNDOXQUQDGIEQPB-UHFFFAOYSA-N
XLogP3.87
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
The IUPAC name of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea (CID 20714094) is 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea.
What is the SMILES notation for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
The canonical SMILES for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea is CNC(=O)Nc1ccc(C)cc1C(O)CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
The InChIKey is NDOXQUQDGIEQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN3O2/c1-16-3-8-21(26-23(29)25-2)20(13-16)22(28)15-27-11-9-18(10-12-27)14-17-4-6-19(24)7-5-17/h3-8,13,18,22,28H,9-12,14-15H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea?
1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea has a molecular weight of 399.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea is sourced from PubChem (CID 20714094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).