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

C42H51F6N5O4 — CID 42602359

IUPACethyl 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
SMILESCCOC(=O)CC1CCC(C(=O)N2[C@H](CC)C[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)C[C@@H]2Cc2ccccc2)CC1
InChIInChI=1S/C42H51F6N5O4/c1-3-34-23-35(24-36(20-28-8-6-5-7-9-28)53(34)39(55)31-12-10-29(11-13-31)21-38(54)57-4-2)52(40-49-25-37(26-50-40)51-14-16-56-17-15-51)27-30-18-32(41(43,44)45)22-33(19-30)42(46,47)48/h5-9,18-19,22,25-26,29,31,34-36H,3-4,10-17,20-21,23-24,27H2,1-2H3/t29?,31?,34-,35+,36+/m1/s1
InChIKeyUTSOVEOJKFOPPW-BESUTQCWSA-N
MW803.89 g/mol
LogP8.50
Rot. Bonds12

About 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

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 (PubChem CID 42602359) has the molecular formula C42H51F6N5O4 and a molecular weight of 803.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID42602359
Molecular FormulaC42H51F6N5O4
Molecular Weight803.89 g/mol
Exact Mass803.38
IUPAC Nameethyl 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
SMILESCCOC(=O)CC1CCC(C(=O)N2[C@H](CC)C[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)C[C@@H]2Cc2ccccc2)CC1
InChIInChI=1S/C42H51F6N5O4/c1-3-34-23-35(24-36(20-28-8-6-5-7-9-28)53(34)39(55)31-12-10-29(11-13-31)21-38(54)57-4-2)52(40-49-25-37(26-50-40)51-14-16-56-17-15-51)27-30-18-32(41(43,44)45)22-33(19-30)42(46,47)48/h5-9,18-19,22,25-26,29,31,34-36H,3-4,10-17,20-21,23-24,27H2,1-2H3/t29?,31?,34-,35+,36+/m1/s1
InChIKeyUTSOVEOJKFOPPW-BESUTQCWSA-N
XLogP8.50
TPSA88.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.89
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1CCC(C(=O)N2[C@H](CC)C[C@H](N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(N4CCOCC4)cn3)C[C@@H]2Cc2ccccc2)CC1.
What is the InChIKey of 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?
The InChIKey is UTSOVEOJKFOPPW-BESUTQCWSA-N. The full InChI is InChI=1S/C42H51F6N5O4/c1-3-34-23-35(24-36(20-28-8-6-5-7-9-28)53(34)39(55)31-12-10-29(11-13-31)21-38(54)57-4-2)52(40-49-25-37(26-50-40)51-14-16-56-17-15-51)27-30-18-32(41(43,44)45)22-33(19-30)42(46,47)48/h5-9,18-19,22,25-26,29,31,34-36H,3-4,10-17,20-21,23-24,27H2,1-2H3/t29?,31?,34-,35+,36+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 803.89 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42602359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).