5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine

C25H34F3N5 — CID 150574280

IUPAC5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34F3N5/c1-19-16-32(23-14-29-24(30-15-23)25(26,27)28)17-20(2)33(19)13-10-21-8-11-31(12-9-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3/t19-,20+
InChIKeyIMMATXQXVXRARU-BGYRXZFFSA-N
MW461.58 g/mol
LogP4.70
Rot. Bonds6

About 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine

5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine (PubChem CID 150574280) has the molecular formula C25H34F3N5 and a molecular weight of 461.58 g/mol. Its IUPAC name is 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
PubChem CID150574280
Molecular FormulaC25H34F3N5
Molecular Weight461.58 g/mol
Exact Mass461.28
IUPAC Name5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine
SMILESC[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1CCC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34F3N5/c1-19-16-32(23-14-29-24(30-15-23)25(26,27)28)17-20(2)33(19)13-10-21-8-11-31(12-9-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3/t19-,20+
InChIKeyIMMATXQXVXRARU-BGYRXZFFSA-N
XLogP4.70
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,6R)-N-[2-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370276
(2S,6R)-N-[2-[1-[(4-hydroxy-3-methylphenyl)methyl]piperidin-4-yl]ethyl]-2,6-dimethyl-4-[2-(trifluoromethyl)pyrimidin-5-yl]piperazine-1-carboxamide
CID 162370273
(2S)-4-[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]-N-[2-(1-benzylpiperidin-4-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 162370387
(1-benzylpiperidin-4-yl)methyl (2S,6R)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxylate
CID 166704553
1-benzyl-3-propylpyrrolidine
CID 12648211
5-[(1-benzylpiperidin-4-yl)methyl]-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 134077355
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 166704671
2-(1-benzylpiperidin-4-yl)ethanamine;dihydrochloride
CID 17221509
5-[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]-2-methylpyridine-3-carboxylic acid
CID 143550536
(2R,6R)-N-(1-benzylpiperidin-4-yl)-2,6-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704368
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[5-(difluoromethoxy)pyrimidin-2-yl]-2-methylpiperazine-1-carboxamide
CID 129105269
(2R)-N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-(5-bromo-4-chloropyrimidin-2-yl)-2-methylpiperazine-1-carboxamide
CID 162370233

Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine (CID 150574280) is 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine is C[C@@H]1CN(c2cnc(C(F)(F)F)nc2)C[C@H](C)N1CCC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
The InChIKey is IMMATXQXVXRARU-BGYRXZFFSA-N. The full InChI is InChI=1S/C25H34F3N5/c1-19-16-32(23-14-29-24(30-15-23)25(26,27)28)17-20(2)33(19)13-10-21-8-11-31(12-9-21)18-22-6-4-3-5-7-22/h3-7,14-15,19-21H,8-13,16-18H2,1-2H3/t19-,20+.
What are the key properties of 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine?
5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine has a molecular weight of 461.58 g/mol, XLogP of 4.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-4-[2-(1-benzylpiperidin-4-yl)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 150574280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).