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

C24H23BrF2N4O — CID 59921673

IUPAC1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C24H23BrF2N4O/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)
InChIKeyUQEYQQNMLVHWAI-UHFFFAOYSA-N
MW501.38 g/mol
LogP5.92
Rot. Bonds4

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

1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (PubChem CID 59921673) has the molecular formula C24H23BrF2N4O and a molecular weight of 501.38 g/mol. Its IUPAC name is 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.

Molecular Properties

Compound Name1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
PubChem CID59921673
Molecular FormulaC24H23BrF2N4O
Molecular Weight501.38 g/mol
Exact Mass500.10
IUPAC Name1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea
SMILESCN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C24H23BrF2N4O/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)
InChIKeyUQEYQQNMLVHWAI-UHFFFAOYSA-N
XLogP5.92
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.38
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The IUPAC name of 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea (CID 59921673) is 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea.
What is the SMILES notation for 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The canonical SMILES for 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is CN(C(=O)Nc1ccc(-c2cc(F)cc(F)c2)cc1)C1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
The InChIKey is UQEYQQNMLVHWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrF2N4O/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 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea?
1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea has a molecular weight of 501.38 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]-3-[4-(3,5-difluorophenyl)phenyl]-1-methylurea is sourced from PubChem (CID 59921673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).