(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C35H44F6N6O4 — CID 89186232

IUPAC(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H44F6N6O4/c1-5-27-14-29(15-28(6-2)47(27)33(49)51-30-9-7-22(8-10-30)31(48)50-4)46(32-42-16-23(17-43-32)24-18-44-45(3)20-24)19-21-11-25(34(36,37)38)13-26(12-21)35(39,40)41/h11-13,16-18,22,24,27-30H,5-10,14-15,19-20H2,1-4H3/t22?,24?,27-,28+,29?,30?
InChIKeyLPSJKHATQZNJSZ-PHXXZMHPSA-N
MW726.76 g/mol
LogP7.43
Rot. Bonds9

About (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 89186232) has the molecular formula C35H44F6N6O4 and a molecular weight of 726.76 g/mol. Its IUPAC name is (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID89186232
Molecular FormulaC35H44F6N6O4
Molecular Weight726.76 g/mol
Exact Mass726.33
IUPAC Name(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1
InChIInChI=1S/C35H44F6N6O4/c1-5-27-14-29(15-28(6-2)47(27)33(49)51-30-9-7-22(8-10-30)31(48)50-4)46(32-42-16-23(17-43-32)24-18-44-45(3)20-24)19-21-11-25(34(36,37)38)13-26(12-21)35(39,40)41/h11-13,16-18,22,24,27-30H,5-10,14-15,19-20H2,1-4H3/t22?,24?,27-,28+,29?,30?
InChIKeyLPSJKHATQZNJSZ-PHXXZMHPSA-N
XLogP7.43
TPSA100.46 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.76
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Related Compounds

(4-methoxycarbonylcyclohexyl) (2R,6S)-2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 66792300
(4-methoxycarbonylcyclohexyl) (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 87310467
ethyl 2-[4-[(2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]cyclohexyl]acetate
CID 89186238
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] (2R,4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpiperidine-1-carboxylate
CID 89186242
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2-ethylpyrrolidine-1-carboxylate
CID 87310455
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 76593130
tert-butyl (2R,6S)-4-[(3,5-dichlorophenyl)methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 71011565
2-hydroxyethyl acetate;(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate;(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 160857427
4-[(2S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 134575029
4-[2,6-diethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]piperidine-1-carbonyl]oxycyclohexane-1-carboxylic acid
CID 76593146
cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 88863939
acetic acid;cyclohexyl (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801943

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 89186232) is (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CCC(C(=O)OC)CC1.
What is the InChIKey of (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is LPSJKHATQZNJSZ-PHXXZMHPSA-N. The full InChI is InChI=1S/C35H44F6N6O4/c1-5-27-14-29(15-28(6-2)47(27)33(49)51-30-9-7-22(8-10-30)31(48)50-4)46(32-42-16-23(17-43-32)24-18-44-45(3)20-24)19-21-11-25(34(36,37)38)13-26(12-21)35(39,40)41/h11-13,16-18,22,24,27-30H,5-10,14-15,19-20H2,1-4H3/t22?,24?,27-,28+,29?,30?.
What are the key properties of (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
(4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 726.76 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylcyclohexyl) (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 89186232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).