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

C28H29FN4O2 — CID 11059789

IUPAC1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H29FN4O2/c29-23-10-8-20(9-11-23)16-21-12-14-33(15-13-21)19-27(34)25-6-1-2-7-26(25)32-28(35)31-24-5-3-4-22(17-24)18-30/h1-11,17,21,27,34H,12-16,19H2,(H2,31,32,35)
InChIKeyRAJQVVGUPOWQBU-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.33
Rot. Bonds7

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

1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea (PubChem CID 11059789) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea
PubChem CID11059789
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H29FN4O2/c29-23-10-8-20(9-11-23)16-21-12-14-33(15-13-21)19-27(34)25-6-1-2-7-26(25)32-28(35)31-24-5-3-4-22(17-24)18-30/h1-11,17,21,27,34H,12-16,19H2,(H2,31,32,35)
InChIKeyRAJQVVGUPOWQBU-UHFFFAOYSA-N
XLogP5.33
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea (CID 11059789) is 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea is N#Cc1cccc(NC(=O)Nc2ccccc2C(O)CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea?
The InChIKey is RAJQVVGUPOWQBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-23-10-8-20(9-11-23)16-21-12-14-33(15-13-21)19-27(34)25-6-1-2-7-26(25)32-28(35)31-24-5-3-4-22(17-24)18-30/h1-11,17,21,27,34H,12-16,19H2,(H2,31,32,35).
What are the key properties of 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea?
1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea has a molecular weight of 472.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-[2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]phenyl]urea is sourced from PubChem (CID 11059789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).