1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea

C25H26F2N4O — CID 20779423

IUPAC1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea
SMILESCN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccnc3)cc2)CC1
InChIInChI=1S/C25H26F2N4O/c1-31-13-10-25(11-14-31,17-29-24(32)30-21-8-9-22(26)23(27)15-21)20-6-4-18(5-7-20)19-3-2-12-28-16-19/h2-9,12,15-16H,10-11,13-14,17H2,1H3,(H2,29,30,32)
InChIKeyKRENYHBEVOASGE-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.81
Rot. Bonds5

About 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea

1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea (PubChem CID 20779423) has the molecular formula C25H26F2N4O and a molecular weight of 436.51 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea
PubChem CID20779423
Molecular FormulaC25H26F2N4O
Molecular Weight436.51 g/mol
Exact Mass436.21
IUPAC Name1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea
SMILESCN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccnc3)cc2)CC1
InChIInChI=1S/C25H26F2N4O/c1-31-13-10-25(11-14-31,17-29-24(32)30-21-8-9-22(26)23(27)15-21)20-6-4-18(5-7-20)19-3-2-12-28-16-19/h2-9,12,15-16H,10-11,13-14,17H2,1H3,(H2,29,30,32)
InChIKeyKRENYHBEVOASGE-UHFFFAOYSA-N
XLogP4.81
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea with MolForge

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Related Compounds

1-(3,4-difluorophenyl)-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214427
1-(3,4-difluorophenyl)-3-[(1-phenylcyclobutyl)methyl]urea
CID 113215039
1-(3,4-difluorophenyl)-3-pyridin-3-ylurea
CID 24535904
1-[4-[4-(2,4-difluorophenyl)piperazin-1-yl]butyl]-3-(4-pyridin-3-ylphenyl)urea
CID 59840335
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 20779411
1-[[4-[4-(3-chlorophenyl)phenyl]-1-methylpiperidin-4-yl]methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 20779407
N'-(3,4-difluorophenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]oxamide
CID 42335594
N-[3-[4-[1-butyl-4-[[(3,5-dichlorophenyl)carbamoylamino]methyl]piperidin-4-yl]phenyl]phenyl]acetamide
CID 70906778
1-[[4-[4-(3-chlorophenyl)phenyl]-1-propylpiperidin-4-yl]methyl]-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 20779410
N-(3,4-difluorophenyl)-1-(6-pyridin-3-ylpyridazin-3-yl)piperidine-4-carboxamide
CID 30365350
1-[4-(4-methylpiperazin-1-yl)phenyl]-3-pyridin-3-ylurea
CID 48759640
1-(3,4-difluorophenyl)-3-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]urea
CID 90544036

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea?
The IUPAC name of 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea (CID 20779423) is 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea?
The canonical SMILES for 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea is CN1CCC(CNC(=O)Nc2ccc(F)c(F)c2)(c2ccc(-c3cccnc3)cc2)CC1.
What is the InChIKey of 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea?
The InChIKey is KRENYHBEVOASGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O/c1-31-13-10-25(11-14-31,17-29-24(32)30-21-8-9-22(26)23(27)15-21)20-6-4-18(5-7-20)19-3-2-12-28-16-19/h2-9,12,15-16H,10-11,13-14,17H2,1H3,(H2,29,30,32).
What are the key properties of 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea?
1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea has a molecular weight of 436.51 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-3-[[1-methyl-4-(4-pyridin-3-ylphenyl)piperidin-4-yl]methyl]urea is sourced from PubChem (CID 20779423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).