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

C54H60F6N10O2 — CID 158715648

IUPAC2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
SMILESCCN1CCCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O.C26H28F3N5O/c1-2-36-14-4-6-22(18-36)20-9-7-19(8-10-20)15-27-34-17-23(28(29,30)31)25(35-27)12-11-24-21(16-26(32)37)5-3-13-33-24;27-26(28,29)21-16-33-25(13-17-5-7-18(8-6-17)20-4-1-11-31-15-20)34-23(21)10-9-22-19(14-24(30)35)3-2-12-32-22/h3,5,7-10,13,17,22H,2,4,6,11-12,14-16,18H2,1H3,(H2,32,37);2-3,5-8,12,16,20,31H,1,4,9-11,13-15H2,(H2,30,35)
InChIKeyIJGTUJABLHGRIA-UHFFFAOYSA-N
MW995.13 g/mol
LogP8.25
Rot. Bonds17

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

2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide (PubChem CID 158715648) has the molecular formula C54H60F6N10O2 and a molecular weight of 995.13 g/mol. Its IUPAC name is 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
PubChem CID158715648
Molecular FormulaC54H60F6N10O2
Molecular Weight995.13 g/mol
Exact Mass994.48
IUPAC Name2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide
SMILESCCN1CCCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F
InChIInChI=1S/C28H32F3N5O.C26H28F3N5O/c1-2-36-14-4-6-22(18-36)20-9-7-19(8-10-20)15-27-34-17-23(28(29,30)31)25(35-27)12-11-24-21(16-26(32)37)5-3-13-33-24;27-26(28,29)21-16-33-25(13-17-5-7-18(8-6-17)20-4-1-11-31-15-20)34-23(21)10-9-22-19(14-24(30)35)3-2-12-32-22/h3,5,7-10,13,17,22H,2,4,6,11-12,14-16,18H2,1H3,(H2,32,37);2-3,5-8,12,16,20,31H,1,4,9-11,13-15H2,(H2,30,35)
InChIKeyIJGTUJABLHGRIA-UHFFFAOYSA-N
XLogP8.25
TPSA178.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.13
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

Flumatinib
CID 46848036
1-({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)-N-(pyridin-4-yl)piperidine-4-carboxamide
CID 11592032
N-[2-(2-piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]-2-pyridin-3-ylacetamide
CID 67128018
[3-[2-Methyl-6-[[5-(trifluoromethyl)pyridin-2-yl]amino]pyrimidin-4-yl]piperidin-1-yl]-phenylmethanone
CID 86342000
US10251893, Cpd 123
CID 46926660
US10251893, Cpd 121
CID 58447758
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-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587
US8653087, III-417
CID 68036207
US8653087, III-510
CID 68036327
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-(1-Acetylpiperidin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]acetamide
CID 71209233

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
The IUPAC name of 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide (CID 158715648) is 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide.
What is the SMILES notation for 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
The canonical SMILES for 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide is CCN1CCCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ncccc4CC(N)=O)n3)cc2)C1.NC(=O)Cc1cccnc1CCc1nc(Cc2ccc(C3CCCNC3)cc2)ncc1C(F)(F)F.
What is the InChIKey of 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
The InChIKey is IJGTUJABLHGRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O.C26H28F3N5O/c1-2-36-14-4-6-22(18-36)20-9-7-19(8-10-20)15-27-34-17-23(28(29,30)31)25(35-27)12-11-24-21(16-26(32)37)5-3-13-33-24;27-26(28,29)21-16-33-25(13-17-5-7-18(8-6-17)20-4-1-11-31-15-20)34-23(21)10-9-22-19(14-24(30)35)3-2-12-32-22/h3,5,7-10,13,17,22H,2,4,6,11-12,14-16,18H2,1H3,(H2,32,37);2-3,5-8,12,16,20,31H,1,4,9-11,13-15H2,(H2,30,35).
What are the key properties of 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide?
2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide has a molecular weight of 995.13 g/mol, XLogP of 8.25, 17 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[[4-(1-ethylpiperidin-3-yl)phenyl]methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide;2-[2-[2-[2-[(4-piperidin-3-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 158715648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).