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

C31H41F6N5O3 — CID 89096156

IUPACcyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)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(NCCO)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1
InChIInChI=1S/C31H41F6N5O3/c1-3-24-15-26(16-25(4-2)42(24)29(44)45-27-8-6-5-7-9-27)41(28-39-17-23(18-40-28)38-10-11-43)19-20-12-21(30(32,33)34)14-22(13-20)31(35,36)37/h12-14,17-18,24-27,38,43H,3-11,15-16,19H2,1-2H3/t24-,25+,26?
InChIKeyWTKOSMKKYPPSLL-IQCGEYIDSA-N
MW645.69 g/mol
LogP7.42
Rot. Bonds10

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

cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 89096156) has the molecular formula C31H41F6N5O3 and a molecular weight of 645.69 g/mol. Its IUPAC name is cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID89096156
Molecular FormulaC31H41F6N5O3
Molecular Weight645.69 g/mol
Exact Mass645.31
IUPAC Namecyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)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(NCCO)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1
InChIInChI=1S/C31H41F6N5O3/c1-3-24-15-26(16-25(4-2)42(24)29(44)45-27-8-6-5-7-9-27)41(28-39-17-23(18-40-28)38-10-11-43)19-20-12-21(30(32,33)34)14-22(13-20)31(35,36)37/h12-14,17-18,24-27,38,43H,3-11,15-16,19H2,1-2H3/t24-,25+,26?
InChIKeyWTKOSMKKYPPSLL-IQCGEYIDSA-N
XLogP7.42
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.69
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57686685
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
propan-2-yl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963381
(2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-((S)-3-hydroxy-pyrrolidin-1-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42635307
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268194
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268196
(4R)-3-[2-[[(1S)-1-[5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 86268390
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 86268588
US9688672, Example 87
CID 90451872
(4R)-3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-(1-hydroxyethyl)-1,3-oxazolidin-2-one
CID 90451873
(4R)-3-[2-[[(1S)-1-[4-[(4,4-difluoropiperidin-1-yl)methyl]-3-fluorophenyl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-hydroxyethyl]-1,3-oxazolidin-2-one
CID 90451878
(4R)-4-[(1R)-1-hydroxyethyl]-3-[2-[[(1S)-1-[6-[3-(trifluoromethyl)phenyl]pyridin-3-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90451890

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 89096156) is cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)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(NCCO)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is WTKOSMKKYPPSLL-IQCGEYIDSA-N. The full InChI is InChI=1S/C31H41F6N5O3/c1-3-24-15-26(16-25(4-2)42(24)29(44)45-27-8-6-5-7-9-27)41(28-39-17-23(18-40-28)38-10-11-43)19-20-12-21(30(32,33)34)14-22(13-20)31(35,36)37/h12-14,17-18,24-27,38,43H,3-11,15-16,19H2,1-2H3/t24-,25+,26?.
What are the key properties of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 645.69 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethylamino)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 89096156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).