1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea

C25H27ClFN5O — CID 46883878

IUPAC1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea
SMILESNc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/C25H27ClFN5O/c26-20-3-7-22(8-4-20)32(25(33)30-16-18-1-5-21(27)6-2-18)23-10-13-31(14-11-23)17-19-9-12-29-24(28)15-19/h1-9,12,15,23H,10-11,13-14,16-17H2,(H2,28,29)(H,30,33)
InChIKeySLKZDILCMYJAFM-UHFFFAOYSA-N
MW467.98 g/mol
LogP4.84
Rot. Bonds6

About 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea

1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea (PubChem CID 46883878) has the molecular formula C25H27ClFN5O and a molecular weight of 467.98 g/mol. Its IUPAC name is 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea.

Molecular Properties

Compound Name1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea
PubChem CID46883878
Molecular FormulaC25H27ClFN5O
Molecular Weight467.98 g/mol
Exact Mass467.19
IUPAC Name1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea
SMILESNc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1
InChIInChI=1S/C25H27ClFN5O/c26-20-3-7-22(8-4-20)32(25(33)30-16-18-1-5-21(27)6-2-18)23-10-13-31(14-11-23)17-19-9-12-29-24(28)15-19/h1-9,12,15,23H,10-11,13-14,16-17H2,(H2,28,29)(H,30,33)
InChIKeySLKZDILCMYJAFM-UHFFFAOYSA-N
XLogP4.84
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea?
The IUPAC name of 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea (CID 46883878) is 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea.
What is the SMILES notation for 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea?
The canonical SMILES for 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea is Nc1cc(CN2CCC(N(C(=O)NCc3ccc(F)cc3)c3ccc(Cl)cc3)CC2)ccn1.
What is the InChIKey of 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea?
The InChIKey is SLKZDILCMYJAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN5O/c26-20-3-7-22(8-4-20)32(25(33)30-16-18-1-5-21(27)6-2-18)23-10-13-31(14-11-23)17-19-9-12-29-24(28)15-19/h1-9,12,15,23H,10-11,13-14,16-17H2,(H2,28,29)(H,30,33).
What are the key properties of 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea?
1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea has a molecular weight of 467.98 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-1-(4-chlorophenyl)-3-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 46883878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).