3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea

C25H26F2N4O2 — CID 20782354

IUPAC3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea
SMILESCOc1cccc(N2CCC(N(C)C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cc3)CC2)n1
InChIInChI=1S/C25H26F2N4O2/c1-30(22-10-12-31(13-11-22)23-4-3-5-24(29-23)33-2)25(32)28-21-8-6-17(7-9-21)18-14-19(26)16-20(27)15-18/h3-9,14-16,22H,10-13H2,1-2H3,(H,28,32)
InChIKeyCDQKZKUPLWYDGK-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.17
Rot. Bonds5

About 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea

3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea (PubChem CID 20782354) has the molecular formula C25H26F2N4O2 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea
PubChem CID20782354
Molecular FormulaC25H26F2N4O2
Molecular Weight452.51 g/mol
Exact Mass452.20
IUPAC Name3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea
SMILESCOc1cccc(N2CCC(N(C)C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cc3)CC2)n1
InChIInChI=1S/C25H26F2N4O2/c1-30(22-10-12-31(13-11-22)23-4-3-5-24(29-23)33-2)25(32)28-21-8-6-17(7-9-21)18-14-19(26)16-20(27)15-18/h3-9,14-16,22H,10-13H2,1-2H3,(H,28,32)
InChIKeyCDQKZKUPLWYDGK-UHFFFAOYSA-N
XLogP5.17
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea (CID 20782354) is 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea is COc1cccc(N2CCC(N(C)C(=O)Nc3ccc(-c4cc(F)cc(F)c4)cc3)CC2)n1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea?
The InChIKey is CDQKZKUPLWYDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O2/c1-30(22-10-12-31(13-11-22)23-4-3-5-24(29-23)33-2)25(32)28-21-8-6-17(7-9-21)18-14-19(26)16-20(27)15-18/h3-9,14-16,22H,10-13H2,1-2H3,(H,28,32).
What are the key properties of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea?
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea has a molecular weight of 452.51 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(6-methoxy-2-pyridinyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 20782354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).