1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea

C27H26F2N4O — CID 10298251

IUPAC1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H26F2N4O/c1-33-13-11-27(12-14-33,18-31-26(34)32-23-9-10-24(28)25(29)16-23)22-7-5-20(6-8-22)21-4-2-3-19(15-21)17-30/h2-10,15-16H,11-14,18H2,1H3,(H2,31,32,34)
InChIKeyDEBHKDIXPHKCQM-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.29
Rot. Bonds5

About 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea

1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea (PubChem CID 10298251) has the molecular formula C27H26F2N4O and a molecular weight of 460.53 g/mol. Its IUPAC name is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea.

Molecular Properties

Compound Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea
PubChem CID10298251
Molecular FormulaC27H26F2N4O
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea
SMILESCN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1
InChIInChI=1S/C27H26F2N4O/c1-33-13-11-27(12-14-33,18-31-26(34)32-23-9-10-24(28)25(29)16-23)22-7-5-20(6-8-22)21-4-2-3-19(15-21)17-30/h2-10,15-16H,11-14,18H2,1H3,(H2,31,32,34)
InChIKeyDEBHKDIXPHKCQM-UHFFFAOYSA-N
XLogP5.29
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea?
The IUPAC name of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea (CID 10298251) is 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea.
What is the SMILES notation for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea?
The canonical SMILES for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea is CN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccc(C#N)c3)cc2)CC1.
What is the InChIKey of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea?
The InChIKey is DEBHKDIXPHKCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O/c1-33-13-11-27(12-14-33,18-31-26(34)32-23-9-10-24(28)25(29)16-23)22-7-5-20(6-8-22)21-4-2-3-19(15-21)17-30/h2-10,15-16H,11-14,18H2,1H3,(H2,31,32,34).
What are the key properties of 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea?
1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea has a molecular weight of 460.53 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[4-(3-cyanophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-(3,4-difluorophenyl)urea is sourced from PubChem (CID 10298251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).