2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide

C25H34FN3O2 — CID 175432407

IUPAC2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCC(C)COc1ccc(CNC(=O)C(NC2CCN(C)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H34FN3O2/c1-18(2)17-31-23-10-4-19(5-11-23)16-27-25(30)24(20-6-8-21(26)9-7-20)28-22-12-14-29(3)15-13-22/h4-11,18,22,24,28H,12-17H2,1-3H3,(H,27,30)
InChIKeyMLDOQVGPHPNNEJ-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.90
Rot. Bonds9

About 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide

2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide (PubChem CID 175432407) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide
PubChem CID175432407
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide
SMILESCC(C)COc1ccc(CNC(=O)C(NC2CCN(C)CC2)c2ccc(F)cc2)cc1
InChIInChI=1S/C25H34FN3O2/c1-18(2)17-31-23-10-4-19(5-11-23)16-27-25(30)24(20-6-8-21(26)9-7-20)28-22-12-14-29(3)15-13-22/h4-11,18,22,24,28H,12-17H2,1-3H3,(H,27,30)
InChIKeyMLDOQVGPHPNNEJ-UHFFFAOYSA-N
XLogP3.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
1-[dideuterio-(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]-1-[1-(trideuteriomethyl)piperidin-4-yl]urea
CID 25159373
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
N-[[4-fluoro-2-[[[4-(2-methylpropoxy)phenyl]methylamino]methyl]phenyl]methyl]-1-methylpiperidin-4-amine
CID 166818497
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)phenyl]propanamide
CID 58478685
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
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
acetyl chloride;N-[(4-fluorophenyl)methyl]-1-methylpiperidin-4-amine;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;methane;[4-(2-methylpropoxy)phenyl]methanamine;phenyl N-[[4-(2-methylpropoxy)phenyl]methyl]carbamate
CID 157461053

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide (CID 175432407) is 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide is CC(C)COc1ccc(CNC(=O)C(NC2CCN(C)CC2)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide?
The InChIKey is MLDOQVGPHPNNEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-18(2)17-31-23-10-4-19(5-11-23)16-27-25(30)24(20-6-8-21(26)9-7-20)28-22-12-14-29(3)15-13-22/h4-11,18,22,24,28H,12-17H2,1-3H3,(H,27,30).
What are the key properties of 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide?
2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide has a molecular weight of 427.56 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-[(1-methylpiperidin-4-yl)amino]-N-[[4-(2-methylpropoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 175432407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).