1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea

C26H27N5O2 — CID 86880901

IUPAC1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
SMILESN#Cc1ccc(N2CCC(NC(=O)NCc3ccc(Cn4ccccc4=O)cc3)CC2)cc1
InChIInChI=1S/C26H27N5O2/c27-17-20-8-10-24(11-9-20)30-15-12-23(13-16-30)29-26(33)28-18-21-4-6-22(7-5-21)19-31-14-2-1-3-25(31)32/h1-11,14,23H,12-13,15-16,18-19H2,(H2,28,29,33)
InChIKeyFHMUEQKEEPGNLH-UHFFFAOYSA-N
MW441.54 g/mol
LogP3.24
Rot. Bonds6

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

1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea (PubChem CID 86880901) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
PubChem CID86880901
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
SMILESN#Cc1ccc(N2CCC(NC(=O)NCc3ccc(Cn4ccccc4=O)cc3)CC2)cc1
InChIInChI=1S/C26H27N5O2/c27-17-20-8-10-24(11-9-20)30-15-12-23(13-16-30)29-26(33)28-18-21-4-6-22(7-5-21)19-31-14-2-1-3-25(31)32/h1-11,14,23H,12-13,15-16,18-19H2,(H2,28,29,33)
InChIKeyFHMUEQKEEPGNLH-UHFFFAOYSA-N
XLogP3.24
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea?
The IUPAC name of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea (CID 86880901) is 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea.
What is the SMILES notation for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea?
The canonical SMILES for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea is N#Cc1ccc(N2CCC(NC(=O)NCc3ccc(Cn4ccccc4=O)cc3)CC2)cc1.
What is the InChIKey of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea?
The InChIKey is FHMUEQKEEPGNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c27-17-20-8-10-24(11-9-20)30-15-12-23(13-16-30)29-26(33)28-18-21-4-6-22(7-5-21)19-31-14-2-1-3-25(31)32/h1-11,14,23H,12-13,15-16,18-19H2,(H2,28,29,33).
What are the key properties of 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea?
1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea has a molecular weight of 441.54 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-cyanophenyl)piperidin-4-yl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea is sourced from PubChem (CID 86880901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).