2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine

C22H28F3N3 — CID 95476526

IUPAC2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine
SMILESCC(C)c1ncc(CN2CCC[C@@H](CCc3cccc(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C22H28F3N3/c1-16(2)21-26-12-19(13-27-21)15-28-10-4-6-18(14-28)9-8-17-5-3-7-20(11-17)22(23,24)25/h3,5,7,11-13,16,18H,4,6,8-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeyMXYBYEURVNATAU-SFHVURJKSA-N
MW391.48 g/mol
LogP5.46
Rot. Bonds6

About 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine

2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine (PubChem CID 95476526) has the molecular formula C22H28F3N3 and a molecular weight of 391.48 g/mol. Its IUPAC name is 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine
PubChem CID95476526
Molecular FormulaC22H28F3N3
Molecular Weight391.48 g/mol
Exact Mass391.22
IUPAC Name2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine
SMILESCC(C)c1ncc(CN2CCC[C@@H](CCc3cccc(C(F)(F)F)c3)C2)cn1
InChIInChI=1S/C22H28F3N3/c1-16(2)21-26-12-19(13-27-21)15-28-10-4-6-18(14-28)9-8-17-5-3-7-20(11-17)22(23,24)25/h3,5,7,11-13,16,18H,4,6,8-10,14-15H2,1-2H3/t18-/m0/s1
InChIKeyMXYBYEURVNATAU-SFHVURJKSA-N
XLogP5.46
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine with MolForge

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Related Compounds

3-[[3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 56869553
(3R)-1-[(1-methylimidazol-2-yl)methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine
CID 95539312
2-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyridine
CID 95558447
(3R)-1-(1H-imidazol-2-ylmethyl)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidine
CID 95542964
2-[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanol
CID 95723970
3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 167080885
(3R)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-amine
CID 24904810
1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-3-ol
CID 5180021
5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
CID 95556773
2-amino-2-methyl-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]propan-1-one
CID 95545428
3-chloro-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 63386578
2-amino-1-[(3S)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]ethanone
CID 95550375

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine?
The IUPAC name of 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine (CID 95476526) is 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine is CC(C)c1ncc(CN2CCC[C@@H](CCc3cccc(C(F)(F)F)c3)C2)cn1.
What is the InChIKey of 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine?
The InChIKey is MXYBYEURVNATAU-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28F3N3/c1-16(2)21-26-12-19(13-27-21)15-28-10-4-6-18(14-28)9-8-17-5-3-7-20(11-17)22(23,24)25/h3,5,7,11-13,16,18H,4,6,8-10,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine?
2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine has a molecular weight of 391.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 95476526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).