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

C37H48F6N6O3 — CID 89186238

IUPACethyl 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
SMILESCCOC(=O)CC1CCC(C(=O)N2[C@H](CC)CC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C4C=NN(C)C4)cn3)C[C@@H]2CC)CC1
InChIInChI=1S/C37H48F6N6O3/c1-5-30-16-32(17-31(6-2)49(30)34(51)25-10-8-23(9-11-25)14-33(50)52-7-3)48(35-44-18-26(19-45-35)27-20-46-47(4)22-27)21-24-12-28(36(38,39)40)15-29(13-24)37(41,42)43/h12-13,15,18-20,23,25,27,30-32H,5-11,14,16-17,21-22H2,1-4H3/t23?,25?,27?,30-,31+,32?
InChIKeyNXVYOLPPMKBTFS-NRCYMHJESA-N
MW738.82 g/mol
LogP7.84
Rot. Bonds11

About 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

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 (PubChem CID 89186238) has the molecular formula C37H48F6N6O3 and a molecular weight of 738.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID89186238
Molecular FormulaC37H48F6N6O3
Molecular Weight738.82 g/mol
Exact Mass738.37
IUPAC Nameethyl 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
SMILESCCOC(=O)CC1CCC(C(=O)N2[C@H](CC)CC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C4C=NN(C)C4)cn3)C[C@@H]2CC)CC1
InChIInChI=1S/C37H48F6N6O3/c1-5-30-16-32(17-31(6-2)49(30)34(51)25-10-8-23(9-11-25)14-33(50)52-7-3)48(35-44-18-26(19-45-35)27-20-46-47(4)22-27)21-24-12-28(36(38,39)40)15-29(13-24)37(41,42)43/h12-13,15,18-20,23,25,27,30-32H,5-11,14,16-17,21-22H2,1-4H3/t23?,25?,27?,30-,31+,32?
InChIKeyNXVYOLPPMKBTFS-NRCYMHJESA-N
XLogP7.84
TPSA91.23 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.82
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1CCC(C(=O)N2[C@H](CC)CC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(C4C=NN(C)C4)cn3)C[C@@H]2CC)CC1.
What is the InChIKey of 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?
The InChIKey is NXVYOLPPMKBTFS-NRCYMHJESA-N. The full InChI is InChI=1S/C37H48F6N6O3/c1-5-30-16-32(17-31(6-2)49(30)34(51)25-10-8-23(9-11-25)14-33(50)52-7-3)48(35-44-18-26(19-45-35)27-20-46-47(4)22-27)21-24-12-28(36(38,39)40)15-29(13-24)37(41,42)43/h12-13,15,18-20,23,25,27,30-32H,5-11,14,16-17,21-22H2,1-4H3/t23?,25?,27?,30-,31+,32?.
What are the key properties of 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?
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 has a molecular weight of 738.82 g/mol, XLogP of 7.84, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89186238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).