2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol

C26H28ClF3N4O — CID 151091940

IUPAC2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(Cc2ccccc2)N1
InChIInChI=1S/C26H28ClF3N4O/c1-2-21-12-23(13-22(33-21)10-17-6-4-3-5-7-17)34(25-31-14-24(35)15-32-25)16-18-8-19(26(28,29)30)11-20(27)9-18/h3-9,11,14-15,21-23,33,35H,2,10,12-13,16H2,1H3
InChIKeyMMHVJKYPAPEECI-UHFFFAOYSA-N
MW504.98 g/mol
LogP6.00
Rot. Bonds7

About 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol

2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol (PubChem CID 151091940) has the molecular formula C26H28ClF3N4O and a molecular weight of 504.98 g/mol. Its IUPAC name is 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol.

Molecular Properties

Compound Name2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
PubChem CID151091940
Molecular FormulaC26H28ClF3N4O
Molecular Weight504.98 g/mol
Exact Mass504.19
IUPAC Name2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(Cc2ccccc2)N1
InChIInChI=1S/C26H28ClF3N4O/c1-2-21-12-23(13-22(33-21)10-17-6-4-3-5-7-17)34(25-31-14-24(35)15-32-25)16-18-8-19(26(28,29)30)11-20(27)9-18/h3-9,11,14-15,21-23,33,35H,2,10,12-13,16H2,1H3
InChIKeyMMHVJKYPAPEECI-UHFFFAOYSA-N
XLogP6.00
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol with MolForge

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Related Compounds

propan-2-yl 2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 68851071
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2S)-2,6-diethyl-1-prop-1-en-2-ylpiperidin-4-yl]pyrimidin-2-amine
CID 143612405
CID 88537964
CID 88537964
[2-[[(4S)-2-benzyl-6-ethyl-1-methylpiperidin-4-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-1,3-oxazol-4-yl]methanol
CID 143612455
tert-butyl (2R,4R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-bromopyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 87151963
tert-butyl 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-hydroxyethoxy)pyrimidin-2-yl]amino]-6-ethylpiperidine-1-carboxylate
CID 76675986
[(2S,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-di(propan-2-yl)piperidin-1-yl]-propan-2-yloxymethanol
CID 162554878
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 2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 76593111
[(2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,1-dioxo-1,4-thiazinan-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidin-1-yl]-propan-2-yloxymethanol
CID 162554890
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-imidazol-1-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 74081722
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The IUPAC name of 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol (CID 151091940) is 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol.
What is the SMILES notation for 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The canonical SMILES for 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(O)cn2)CC(Cc2ccccc2)N1.
What is the InChIKey of 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
The InChIKey is MMHVJKYPAPEECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O/c1-2-21-12-23(13-22(33-21)10-17-6-4-3-5-7-17)34(25-31-14-24(35)15-32-25)16-18-8-19(26(28,29)30)11-20(27)9-18/h3-9,11,14-15,21-23,33,35H,2,10,12-13,16H2,1H3.
What are the key properties of 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol?
2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol has a molecular weight of 504.98 g/mol, XLogP of 6.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-6-ethylpiperidin-4-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-ol is sourced from PubChem (CID 151091940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).