2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C55H58F8N8O2 — CID 157439248

IUPAC2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2F)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C28H30F4N4O.C27H28F4N4O/c1-36-12-10-20(11-13-36)22-8-6-18(14-24(22)29)15-27-34-17-23(28(30,31)32)25(35-27)9-7-19-4-2-3-5-21(19)16-26(33)37;28-23-13-17(5-7-21(23)19-9-11-33-12-10-19)14-26-34-16-22(27(29,30)31)24(35-26)8-6-18-3-1-2-4-20(18)15-25(32)36/h2-6,8,14,17,20H,7,9-13,15-16H2,1H3,(H2,33,37);1-5,7,13,16,19,33H,6,8-12,14-15H2,(H2,32,36)
InChIKeyBRLXQKZLADRZNC-UHFFFAOYSA-N
MW1015.11 g/mol
LogP9.35
Rot. Bonds16

About 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 157439248) has the molecular formula C55H58F8N8O2 and a molecular weight of 1015.11 g/mol. Its IUPAC name is 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID157439248
Molecular FormulaC55H58F8N8O2
Molecular Weight1015.11 g/mol
Exact Mass1014.46
IUPAC Name2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESCN1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2F)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)c(F)c2)ncc1C(F)(F)F
InChIInChI=1S/C28H30F4N4O.C27H28F4N4O/c1-36-12-10-20(11-13-36)22-8-6-18(14-24(22)29)15-27-34-17-23(28(30,31)32)25(35-27)9-7-19-4-2-3-5-21(19)16-26(33)37;28-23-13-17(5-7-21(23)19-9-11-33-12-10-19)14-26-34-16-22(27(29,30)31)24(35-26)8-6-18-3-1-2-4-20(18)15-25(32)36/h2-6,8,14,17,20H,7,9-13,15-16H2,1H3,(H2,33,37);1-5,7,13,16,19,33H,6,8-12,14-15H2,(H2,32,36)
InChIKeyBRLXQKZLADRZNC-UHFFFAOYSA-N
XLogP9.35
TPSA153.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.11
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide with MolForge

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Related Compounds

Flumatinib
CID 46848036
US10251893, Cpd 123
CID 46926660
N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(4-(2-methylpyrimidin-4-yl)-3-(trifluoromethyl)phenyl)acetamide
CID 58447882
2-(2-(2-(2-((2-Ethyl-4-(piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162246
2-(2-(2-(2-((4-(Piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164480
2-(2-(2-(2-((4-(4-Methylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164481
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587
2-(2-(2-(2-((4-(Piperidin-2-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164588
2-(2-(2-(2-((4-(4-Ethylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164589
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164696
2-(2-(2-(2-((4-((4-Methylpiperazin-1-yl)methyl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164911

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 157439248) is 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is CN1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2F)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)c(F)c2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is BRLXQKZLADRZNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O.C27H28F4N4O/c1-36-12-10-20(11-13-36)22-8-6-18(14-24(22)29)15-27-34-17-23(28(30,31)32)25(35-27)9-7-19-4-2-3-5-21(19)16-26(33)37;28-23-13-17(5-7-21(23)19-9-11-33-12-10-19)14-26-34-16-22(27(29,30)31)24(35-26)8-6-18-3-1-2-4-20(18)15-25(32)36/h2-6,8,14,17,20H,7,9-13,15-16H2,1H3,(H2,33,37);1-5,7,13,16,19,33H,6,8-12,14-15H2,(H2,32,36).
What are the key properties of 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 1015.11 g/mol, XLogP of 9.35, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;2-[2-[2-[2-[(3-fluoro-4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 157439248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).