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

C24H23F3N4O — CID 10114157

IUPAC3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C24H23F3N4O/c1-30(22-8-10-31(11-9-22)23-7-4-18(25)15-28-23)24(32)29-21-5-2-16(3-6-21)17-12-19(26)14-20(27)13-17/h2-7,12-15,22H,8-11H2,1H3,(H,29,32)
InChIKeyIKJIQMRHHFYVTB-UHFFFAOYSA-N
MW440.47 g/mol
LogP5.30
Rot. Bonds4

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

3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea (PubChem CID 10114157) has the molecular formula C24H23F3N4O and a molecular weight of 440.47 g/mol. Its IUPAC name is 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea.

Molecular Properties

Compound Name3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
PubChem CID10114157
Molecular FormulaC24H23F3N4O
Molecular Weight440.47 g/mol
Exact Mass440.18
IUPAC Name3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2ccc(F)cn2)CC1
InChIInChI=1S/C24H23F3N4O/c1-30(22-8-10-31(11-9-22)23-7-4-18(25)15-28-23)24(32)29-21-5-2-16(3-6-21)17-12-19(26)14-20(27)13-17/h2-7,12-15,22H,8-11H2,1H3,(H,29,32)
InChIKeyIKJIQMRHHFYVTB-UHFFFAOYSA-N
XLogP5.30
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea?
The IUPAC name of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea (CID 10114157) is 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea.
What is the SMILES notation for 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea?
The canonical SMILES for 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2ccc(F)cn2)CC1.
What is the InChIKey of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea?
The InChIKey is IKJIQMRHHFYVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O/c1-30(22-8-10-31(11-9-22)23-7-4-18(25)15-28-23)24(32)29-21-5-2-16(3-6-21)17-12-19(26)14-20(27)13-17/h2-7,12-15,22H,8-11H2,1H3,(H,29,32).
What are the key properties of 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea?
3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea has a molecular weight of 440.47 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,5-difluorophenyl)phenyl]-1-[1-(5-fluoro-2-pyridinyl)piperidin-4-yl]-1-methylurea is sourced from PubChem (CID 10114157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).