3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea

C18H26F2N4O — CID 142868112

IUPAC3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea
SMILESCN(C(=O)NC1CCN(c2ccc(F)c(F)c2)CC1)C1CCNCC1
InChIInChI=1S/C18H26F2N4O/c1-23(14-4-8-21-9-5-14)18(25)22-13-6-10-24(11-7-13)15-2-3-16(19)17(20)12-15/h2-3,12-14,21H,4-11H2,1H3,(H,22,25)
InChIKeyYJXSBXRPLQCMRP-UHFFFAOYSA-N
MW352.43 g/mol
LogP2.33
Rot. Bonds3

About 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea

3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea (PubChem CID 142868112) has the molecular formula C18H26F2N4O and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea
PubChem CID142868112
Molecular FormulaC18H26F2N4O
Molecular Weight352.43 g/mol
Exact Mass352.21
IUPAC Name3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea
SMILESCN(C(=O)NC1CCN(c2ccc(F)c(F)c2)CC1)C1CCNCC1
InChIInChI=1S/C18H26F2N4O/c1-23(14-4-8-21-9-5-14)18(25)22-13-6-10-24(11-7-13)15-2-3-16(19)17(20)12-15/h2-3,12-14,21H,4-11H2,1H3,(H,22,25)
InChIKeyYJXSBXRPLQCMRP-UHFFFAOYSA-N
XLogP2.33
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea?
The IUPAC name of 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea (CID 142868112) is 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea is CN(C(=O)NC1CCN(c2ccc(F)c(F)c2)CC1)C1CCNCC1.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea?
The InChIKey is YJXSBXRPLQCMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N4O/c1-23(14-4-8-21-9-5-14)18(25)22-13-6-10-24(11-7-13)15-2-3-16(19)17(20)12-15/h2-3,12-14,21H,4-11H2,1H3,(H,22,25).
What are the key properties of 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea?
3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea has a molecular weight of 352.43 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)piperidin-4-yl]-1-methyl-1-piperidin-4-ylurea is sourced from PubChem (CID 142868112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).