1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea

C26H35F2N3O2 — CID 156782372

IUPAC1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
SMILESCC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cc2F)CC2CCN(C)CC2)cc1
InChIInChI=1S/C26H35F2N3O2/c1-19(2)33-18-22-6-4-20(5-7-22)15-29-26(32)31(16-21-10-12-30(3)13-11-21)17-23-8-9-24(27)14-25(23)28/h4-9,14,19,21H,10-13,15-18H2,1-3H3,(H,29,32)
InChIKeyBNWSKUAMVHIZGP-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.94
Rot. Bonds9

About 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea

1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea (PubChem CID 156782372) has the molecular formula C26H35F2N3O2 and a molecular weight of 459.58 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
PubChem CID156782372
Molecular FormulaC26H35F2N3O2
Molecular Weight459.58 g/mol
Exact Mass459.27
IUPAC Name1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
SMILESCC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cc2F)CC2CCN(C)CC2)cc1
InChIInChI=1S/C26H35F2N3O2/c1-19(2)33-18-22-6-4-20(5-7-22)15-29-26(32)31(16-21-10-12-30(3)13-11-21)17-23-8-9-24(27)14-25(23)28/h4-9,14,19,21H,10-13,15-18H2,1-3H3,(H,29,32)
InChIKeyBNWSKUAMVHIZGP-UHFFFAOYSA-N
XLogP4.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782370
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782442
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 46935341
1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea
CID 156782428
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
[4-(1,1-difluoroethyl)phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
CID 150917355
1-[2-(4-fluorophenyl)acetyl]-N-[[4-(propan-2-yloxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 55749531
1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl N-[(2,4-difluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)carbamate
CID 151895888

Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea (CID 156782372) is 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea is CC(C)OCc1ccc(CNC(=O)N(Cc2ccc(F)cc2F)CC2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?
The InChIKey is BNWSKUAMVHIZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O2/c1-19(2)33-18-22-6-4-20(5-7-22)15-29-26(32)31(16-21-10-12-30(3)13-11-21)17-23-8-9-24(27)14-25(23)28/h4-9,14,19,21H,10-13,15-18H2,1-3H3,(H,29,32).
What are the key properties of 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea?
1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea has a molecular weight of 459.58 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 156782372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).