2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide

C58H68F6N8O3 — CID 157084593

IUPAC2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESC.C.CC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H31F3N4O2.C27H29F3N4O.2CH4/c1-19(37)36-14-12-23(13-15-36)22-8-6-20(7-9-22)16-28-34-18-25(29(30,31)32)26(35-28)11-10-21-4-2-3-5-24(21)17-27(33)38;28-27(29,30)23-17-33-26(15-18-5-7-20(8-6-18)21-11-13-32-14-12-21)34-24(23)10-9-19-3-1-2-4-22(19)16-25(31)35;;/h2-9,18,23H,10-17H2,1H3,(H2,33,38);1-8,17,21,32H,9-16H2,(H2,31,35);2*1H4
InChIKeyADYGKZWPZPUKSG-UHFFFAOYSA-N
MW1039.22 g/mol
LogP10.26
Rot. Bonds16

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

2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (PubChem CID 157084593) has the molecular formula C58H68F6N8O3 and a molecular weight of 1039.22 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
PubChem CID157084593
Molecular FormulaC58H68F6N8O3
Molecular Weight1039.22 g/mol
Exact Mass1038.53
IUPAC Name2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
SMILESC.C.CC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C29H31F3N4O2.C27H29F3N4O.2CH4/c1-19(37)36-14-12-23(13-15-36)22-8-6-20(7-9-22)16-28-34-18-25(29(30,31)32)26(35-28)11-10-21-4-2-3-5-24(21)17-27(33)38;28-27(29,30)23-17-33-26(15-18-5-7-20(8-6-18)21-11-13-32-14-12-21)34-24(23)10-9-19-3-1-2-4-22(19)16-25(31)35;;/h2-9,18,23H,10-17H2,1H3,(H2,33,38);1-8,17,21,32H,9-16H2,(H2,31,35);2*1H4
InChIKeyADYGKZWPZPUKSG-UHFFFAOYSA-N
XLogP10.26
TPSA170.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.22
LogP ≤ 510.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

Flumatinib
CID 46848036
[3-[2-Methyl-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342000
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-(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-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164696
2-(2-(2-(2-((4-(Piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)propanamide
CID 68282490
2-(2-(2-(2-((4-(4-Aminopiperidin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71208942
2-[2-[2-[2-[4-(1-Acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 71209233
2-(2-(2-(2-((4-(4-Acetylpiperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 71209337

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide (CID 157084593) is 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is C.C.CC(=O)N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(N)=O)n3)cc2)CC1.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
The InChIKey is ADYGKZWPZPUKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2.C27H29F3N4O.2CH4/c1-19(37)36-14-12-23(13-15-36)22-8-6-20(7-9-22)16-28-34-18-25(29(30,31)32)26(35-28)11-10-21-4-2-3-5-24(21)17-27(33)38;28-27(29,30)23-17-33-26(15-18-5-7-20(8-6-18)21-11-13-32-14-12-21)34-24(23)10-9-19-3-1-2-4-22(19)16-25(31)35;;/h2-9,18,23H,10-17H2,1H3,(H2,33,38);1-8,17,21,32H,9-16H2,(H2,31,35);2*1H4.
What are the key properties of 2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide?
2-[2-[2-[2-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide has a molecular weight of 1039.22 g/mol, XLogP of 10.26, 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-[[4-(1-acetylpiperidin-4-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide;methane;2-[2-[2-[2-[(4-piperidin-4-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide is sourced from PubChem (CID 157084593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).