1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea

C27H30FN3O2 — CID 11004826

IUPAC1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(CO)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O2/c28-23-11-9-20(10-12-23)17-21-13-15-31(16-14-21)18-25-22(19-32)5-4-8-26(25)30-27(33)29-24-6-2-1-3-7-24/h1-12,21,32H,13-19H2,(H2,29,30,33)
InChIKeyONPWEDRTDHCKDY-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.42
Rot. Bonds7

About 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea

1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea (PubChem CID 11004826) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea
PubChem CID11004826
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1cccc(CO)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O2/c28-23-11-9-20(10-12-23)17-21-13-15-31(16-14-21)18-25-22(19-32)5-4-8-26(25)30-27(33)29-24-6-2-1-3-7-24/h1-12,21,32H,13-19H2,(H2,29,30,33)
InChIKeyONPWEDRTDHCKDY-UHFFFAOYSA-N
XLogP5.42
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea (CID 11004826) is 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1cccc(CO)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea?
The InChIKey is ONPWEDRTDHCKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-23-11-9-20(10-12-23)17-21-13-15-31(16-14-21)18-25-22(19-32)5-4-8-26(25)30-27(33)29-24-6-2-1-3-7-24/h1-12,21,32H,13-19H2,(H2,29,30,33).
What are the key properties of 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea?
1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea has a molecular weight of 447.55 g/mol, XLogP of 5.42, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(hydroxymethyl)phenyl]-3-phenylurea is sourced from PubChem (CID 11004826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).