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

C27H30FN3O2 — CID 10863252

IUPAC1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O2/c28-22-12-10-20(11-13-22)18-21-14-16-31(17-15-21)19-26(32)24-8-4-5-9-25(24)30-27(33)29-23-6-2-1-3-7-23/h1-13,21,26,32H,14-19H2,(H2,29,30,33)
InChIKeyVXKVMPBIMSJSTA-UHFFFAOYSA-N
MW447.55 g/mol
LogP5.46
Rot. Bonds7

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

1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea (PubChem CID 10863252) has the molecular formula C27H30FN3O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea
PubChem CID10863252
Molecular FormulaC27H30FN3O2
Molecular Weight447.55 g/mol
Exact Mass447.23
IUPAC Name1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea
SMILESO=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H30FN3O2/c28-22-12-10-20(11-13-22)18-21-14-16-31(17-15-21)19-26(32)24-8-4-5-9-25(24)30-27(33)29-23-6-2-1-3-7-23/h1-13,21,26,32H,14-19H2,(H2,29,30,33)
InChIKeyVXKVMPBIMSJSTA-UHFFFAOYSA-N
XLogP5.46
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 ≤ 55.46
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]phenyl]-3-phenylurea?
The IUPAC name of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea (CID 10863252) is 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea is O=C(Nc1ccccc1)Nc1ccccc1C(O)CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea?
The InChIKey is VXKVMPBIMSJSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O2/c28-22-12-10-20(11-13-22)18-21-14-16-31(17-15-21)19-26(32)24-8-4-5-9-25(24)30-27(33)29-23-6-2-1-3-7-23/h1-13,21,26,32H,14-19H2,(H2,29,30,33).
What are the key properties of 1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea?
1-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]-3-phenylurea has a molecular weight of 447.55 g/mol, XLogP of 5.46, 7 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]phenyl]-3-phenylurea is sourced from PubChem (CID 10863252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).