2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate

C21H29F3N2O3 — CID 25312574

IUPAC2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
SMILESCC[NH+](CC)CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C21H29F3N2O3/c1-3-25(4-2)11-9-17-14-26(12-10-16(17)13-19(27)28)20(29)15-5-7-18(8-6-15)21(22,23)24/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyPHNFLJPDOQPFBJ-IRXDYDNUSA-N
MW414.47 g/mol
LogP1.24
Rot. Bonds8

About 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate (PubChem CID 25312574) has the molecular formula C21H29F3N2O3 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
PubChem CID25312574
Molecular FormulaC21H29F3N2O3
Molecular Weight414.47 g/mol
Exact Mass414.21
IUPAC Name2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
SMILESCC[NH+](CC)CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)[O-]
InChIInChI=1S/C21H29F3N2O3/c1-3-25(4-2)11-9-17-14-26(12-10-16(17)13-19(27)28)20(29)15-5-7-18(8-6-15)21(22,23)24/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,27,28)/t16-,17-/m0/s1
InChIKeyPHNFLJPDOQPFBJ-IRXDYDNUSA-N
XLogP1.24
TPSA64.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3R,4S)-1-(cyclopropanecarbonyl)-3-[2-(diethylazaniumyl)ethyl]piperidin-4-yl]acetate
CID 25312551
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959591
2-[(3R,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-ium-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 28960055
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
methyl 2-[1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]sulfanylacetate
CID 86264248
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[(3S)-3-hydroxypiperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 93032469
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039233
[3-methyl-4-(methylamino)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114498148

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate (CID 25312574) is 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate is CC[NH+](CC)CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)[O-].
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
The InChIKey is PHNFLJPDOQPFBJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H29F3N2O3/c1-3-25(4-2)11-9-17-14-26(12-10-16(17)13-19(27)28)20(29)15-5-7-18(8-6-15)21(22,23)24/h5-8,16-17H,3-4,9-14H2,1-2H3,(H,27,28)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate has a molecular weight of 414.47 g/mol, XLogP of 1.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate is sourced from PubChem (CID 25312574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).