N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide

C56H66F3N13O2 — CID 166119763

IUPACN-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCCN(C)CCNC(=O)CN4CCC(n5nnc(C)c5-c5cccc(Oc6cc(C)cc(C)c6)n5)CC4)CC3)n2)c1
InChIInChI=1S/C56H66F3N13O2/c1-37-29-38(2)32-44(31-37)63-55-61-20-15-49(65-55)54-52(42-11-13-43(14-12-42)56(57,58)59)62-36-71(54)45-16-24-69(25-17-45)23-8-22-68(6)28-21-60-50(73)35-70-26-18-46(19-27-70)72-53(41(5)66-67-72)48-9-7-10-51(64-48)74-47-33-39(3)30-40(4)34-47/h7,9-15,20,29-34,36,45-46H,8,16-19,21-28,35H2,1-6H3,(H,60,73)(H,61,63,65)
InChIKeyRAAHMQLRJVWCTG-UHFFFAOYSA-N
MW1010.23 g/mol
LogP10.17
Rot. Bonds18

About N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide

N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide (PubChem CID 166119763) has the molecular formula C56H66F3N13O2 and a molecular weight of 1010.23 g/mol. Its IUPAC name is N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide
PubChem CID166119763
Molecular FormulaC56H66F3N13O2
Molecular Weight1010.23 g/mol
Exact Mass1009.54
IUPAC NameN-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide
SMILESCc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCCN(C)CCNC(=O)CN4CCC(n5nnc(C)c5-c5cccc(Oc6cc(C)cc(C)c6)n5)CC4)CC3)n2)c1
InChIInChI=1S/C56H66F3N13O2/c1-37-29-38(2)32-44(31-37)63-55-61-20-15-49(65-55)54-52(42-11-13-43(14-12-42)56(57,58)59)62-36-71(54)45-16-24-69(25-17-45)23-8-22-68(6)28-21-60-50(73)35-70-26-18-46(19-27-70)72-53(41(5)66-67-72)48-9-7-10-51(64-48)74-47-33-39(3)30-40(4)34-47/h7,9-15,20,29-34,36,45-46H,8,16-19,21-28,35H2,1-6H3,(H,60,73)(H,61,63,65)
InChIKeyRAAHMQLRJVWCTG-UHFFFAOYSA-N
XLogP10.17
TPSA147.28 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds18
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001010.23
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide with MolForge

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Related Compounds

2-(2,5-Dimethylphenoxy)-4-[2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-1-piperidin-4-ylimidazol-2-yl]-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 70196666
2-[4-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]triazol-1-yl]-N-[2-(3-phenoxyphenyl)ethyl]propanamide
CID 118324683
1-Ethyl-3-[4-[6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-6-[1-[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]piperidin-3-yl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]pyrrolidin-2-yl]-5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]urea
CID 123201217
N-ethyl-2-[4-[[4-(4-ethylphenyl)-1-[[4-[[4-[4-[2-[4-[[4-(3-fluoro-4-propoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]morpholin-3-yl]-6-[3-fluoro-4-(3,3,3-trifluoropropoxy)phenyl]-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]methyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
CID 123292907
1-[3-[2-[[1-[2-(3,5-dimethylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-6-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-4-yl]-4-methylpiperazin-1-yl]-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1-[[4-[[5-methyl-4-[4-(1H-pyrazol-5-yl)phenyl]pyrimidin-2-yl]amino]pyrazol-1-yl]methyl]pyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]ethanone
CID 123374972
N-cyclopropyl-2-[4-[[4-(3-fluoro-4-methoxyphenyl)-1-[2-[[2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]acetyl]amino]propyl]-5-methylpyrimidin-1-ium-2-yl]amino]pyrazol-1-yl]acetamide
CID 123956704
N,N'-dimethyl-N'-[[3-[3-[2-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-[[5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-[3-pyridin-3-yloxy-5-(trifluoromethyl)phenyl]pyrazol-1-yl]-2-pyridinyl]oxy]-5-(trifluoromethyl)phenyl]pyrazol-1-yl]pyrimidin-5-yl]oxy-5-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]ethane-1,2-diamine
CID 137145504
tert-butyl N-[2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate
CID 155352334
1-[3-[7-[3-(1-Acetylpiperidin-4-yl)oxyphenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;1-[3-[7-(3-piperidin-4-yloxyphenyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 158323766
1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3S)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea;1-[3-methyl-4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-3-[2-[methyl-[(3R)-1-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]urea
CID 158432272
Methane;1-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyphenyl]urea;4-[6-(1-methylpyrazol-4-yl)pyrimidin-4-yl]oxyaniline
CID 160007615
2-[4-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]-4-fluoropiperidin-1-yl]-N,N-dimethylacetamide;6-[4-[2-(4-fluoropiperidin-4-yl)ethoxy]-3-(trifluoromethyl)phenyl]-1-methylimidazo[4,5-c]pyridine-4-carbonitrile;hydrochloride
CID 160340728

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?
The IUPAC name of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide (CID 166119763) is N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide.
What is the SMILES notation for N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?
The canonical SMILES for N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide is Cc1cc(C)cc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)ncn3C3CCN(CCCN(C)CCNC(=O)CN4CCC(n5nnc(C)c5-c5cccc(Oc6cc(C)cc(C)c6)n5)CC4)CC3)n2)c1.
What is the InChIKey of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?
The InChIKey is RAAHMQLRJVWCTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H66F3N13O2/c1-37-29-38(2)32-44(31-37)63-55-61-20-15-49(65-55)54-52(42-11-13-43(14-12-42)56(57,58)59)62-36-71(54)45-16-24-69(25-17-45)23-8-22-68(6)28-21-60-50(73)35-70-26-18-46(19-27-70)72-53(41(5)66-67-72)48-9-7-10-51(64-48)74-47-33-39(3)30-40(4)34-47/h7,9-15,20,29-34,36,45-46H,8,16-19,21-28,35H2,1-6H3,(H,60,73)(H,61,63,65).
What are the key properties of N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide?
N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide has a molecular weight of 1010.23 g/mol, XLogP of 10.17, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]propyl-methylamino]ethyl]-2-[4-[5-[6-(3,5-dimethylphenoxy)-2-pyridinyl]-4-methyltriazol-1-yl]piperidin-1-yl]acetamide is sourced from PubChem (CID 166119763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).