tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate

C34H40F6N4O4 — CID 76675986

IUPACtert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)CC(Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H40F6N4O4/c1-5-26-17-27(18-28(15-22-9-7-6-8-10-22)44(26)31(46)48-32(2,3)4)43(30-41-19-29(20-42-30)47-12-11-45)21-23-13-24(33(35,36)37)16-25(14-23)34(38,39)40/h6-10,13-14,16,19-20,26-28,45H,5,11-12,15,17-18,21H2,1-4H3
InChIKeyJEAIUJMKSOBHFT-UHFFFAOYSA-N
MW682.71 g/mol
LogP7.68
Rot. Bonds10

About tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate

tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate (PubChem CID 76675986) has the molecular formula C34H40F6N4O4 and a molecular weight of 682.71 g/mol. Its IUPAC name is tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
PubChem CID76675986
Molecular FormulaC34H40F6N4O4
Molecular Weight682.71 g/mol
Exact Mass682.30
IUPAC Nametert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)CC(Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C34H40F6N4O4/c1-5-26-17-27(18-28(15-22-9-7-6-8-10-22)44(26)31(46)48-32(2,3)4)43(30-41-19-29(20-42-30)47-12-11-45)21-23-13-24(33(35,36)37)16-25(14-23)34(38,39)40/h6-10,13-14,16,19-20,26-28,45H,5,11-12,15,17-18,21H2,1-4H3
InChIKeyJEAIUJMKSOBHFT-UHFFFAOYSA-N
XLogP7.68
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.71
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
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
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 76593111
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87152429
tert-butyl (2S,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-phenylmethoxypyrimidin-2-yl)amino]-2-[(2Z,4Z)-2-ethenylhexa-2,4-dienyl]-6-ethylpiperidine-1-carboxylate
CID 143612485
CID 88537964
CID 88537964
propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 68851071
tert-butyl (2R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143801964
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
tert-butyl (2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-2-ethylpyrrolidine-1-carboxylate
CID 59614321
cyclohexyl (2S,6R)-4-[[5-(2-acetyloxyethoxy)pyrimidin-2-yl]-[[3,5-bis(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 88863939
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutoxy]pyrimidin-2-yl]amino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 177255493

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate (CID 76675986) is tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(OCCO)cn2)CC(Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate?
The InChIKey is JEAIUJMKSOBHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F6N4O4/c1-5-26-17-27(18-28(15-22-9-7-6-8-10-22)44(26)31(46)48-32(2,3)4)43(30-41-19-29(20-42-30)47-12-11-45)21-23-13-24(33(35,36)37)16-25(14-23)34(38,39)40/h6-10,13-14,16,19-20,26-28,45H,5,11-12,15,17-18,21H2,1-4H3.
What are the key properties of tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate?
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate has a molecular weight of 682.71 g/mol, XLogP of 7.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 76675986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).