1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea

C27H29F2N3O — CID 10863284

IUPAC1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccccc1CCN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H29F2N3O/c28-23-7-5-20(6-8-23)19-21-13-16-32(17-14-21)18-15-22-3-1-2-4-26(22)31-27(33)30-25-11-9-24(29)10-12-25/h1-12,21H,13-19H2,(H2,30,31,33)
InChIKeyRPTYSBINMOMNIZ-UHFFFAOYSA-N
MW449.55 g/mol
LogP6.11
Rot. Bonds7

About 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea

1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea (PubChem CID 10863284) has the molecular formula C27H29F2N3O and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea
PubChem CID10863284
Molecular FormulaC27H29F2N3O
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea
SMILESO=C(Nc1ccc(F)cc1)Nc1ccccc1CCN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C27H29F2N3O/c28-23-7-5-20(6-8-23)19-21-13-16-32(17-14-21)18-15-22-3-1-2-4-26(22)31-27(33)30-25-11-9-24(29)10-12-25/h1-12,21H,13-19H2,(H2,30,31,33)
InChIKeyRPTYSBINMOMNIZ-UHFFFAOYSA-N
XLogP6.11
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea?
The IUPAC name of 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea (CID 10863284) is 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea is O=C(Nc1ccc(F)cc1)Nc1ccccc1CCN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea?
The InChIKey is RPTYSBINMOMNIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N3O/c28-23-7-5-20(6-8-23)19-21-13-16-32(17-14-21)18-15-22-3-1-2-4-26(22)31-27(33)30-25-11-9-24(29)10-12-25/h1-12,21H,13-19H2,(H2,30,31,33).
What are the key properties of 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea?
1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea has a molecular weight of 449.55 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl]phenyl]urea is sourced from PubChem (CID 10863284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).