4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

C33H38F6N6O4 — CID 76593164

IUPAC4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C33H38F6N6O4/c1-3-24-14-26(15-25(4-2)45(24)31(48)49-28-7-5-21(6-8-28)29(46)47)44(30-41-16-27(17-42-30)43-10-9-40-19-43)18-20-11-22(32(34,35)36)13-23(12-20)33(37,38)39/h9-13,16-17,19,21,24-26,28H,3-8,14-15,18H2,1-2H3,(H,46,47)
InChIKeyXGMAYFKWIGTYEP-UHFFFAOYSA-N
MW696.69 g/mol
LogP7.51
Rot. Bonds9

About 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid

4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (PubChem CID 76593164) has the molecular formula C33H38F6N6O4 and a molecular weight of 696.69 g/mol. Its IUPAC name is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
PubChem CID76593164
Molecular FormulaC33H38F6N6O4
Molecular Weight696.69 g/mol
Exact Mass696.29
IUPAC Name4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1
InChIInChI=1S/C33H38F6N6O4/c1-3-24-14-26(15-25(4-2)45(24)31(48)49-28-7-5-21(6-8-28)29(46)47)44(30-41-16-27(17-42-30)43-10-9-40-19-43)18-20-11-22(32(34,35)36)13-23(12-20)33(37,38)39/h9-13,16-17,19,21,24-26,28H,3-8,14-15,18H2,1-2H3,(H,46,47)
InChIKeyXGMAYFKWIGTYEP-UHFFFAOYSA-N
XLogP7.51
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.69
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CETP inhibitor
CID 57686716
4-[(2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 57686707
4-[(2R)-1-[3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]methyl]-5-(trifluoromethyl)pyridin-2-yl]pyrrolidin-2-yl]cyclohexane-1-carboxylic acid
CID 24852434
Acetic acid 4-{2-benzyl-4-[(3,5-bis-trifluoromethyl-benzyl)-(5-morpholin-4-yl-pyrimidin-2-yl)-amino]-6-ethyl-piperidine-1-carbonyl}-cyclohexyl ester
CID 25005367
2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetic acid
CID 42602274
ethyl 2-[4-[(2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carbonyl]cyclohexyl]acetate
CID 42602359
4-O-[(3S)-1-[2-[[3,5-bis(trifluoromethyl)phenyl]methyl-[(2R,6S)-2,6-diethyl-1-(4-methoxycarbonylcyclohexyl)oxycarbonylpiperidin-4-yl]amino]pyrimidin-5-yl]pyrrolidin-3-yl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 42602430
(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602431
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602503
(4-methoxycarbonylcyclohexyl) (2S,6R)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 42602505
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602580
(4-methoxycarbonylcyclohexyl) (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-methyl-2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 42602581

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid (CID 76593164) is 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-n3ccnc3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
The InChIKey is XGMAYFKWIGTYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F6N6O4/c1-3-24-14-26(15-25(4-2)45(24)31(48)49-28-7-5-21(6-8-28)29(46)47)44(30-41-16-27(17-42-30)43-10-9-40-19-43)18-20-11-22(32(34,35)36)13-23(12-20)33(37,38)39/h9-13,16-17,19,21,24-26,28H,3-8,14-15,18H2,1-2H3,(H,46,47).
What are the key properties of 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid?
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid has a molecular weight of 696.69 g/mol, XLogP of 7.51, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 76593164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).