2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid

C22H32F3N3O3 — CID 28959591

IUPAC2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C22H32F3N3O3/c1-26(2)12-13-27(3)10-8-18-15-28(11-9-17(18)14-20(29)30)21(31)16-4-6-19(7-5-16)22(23,24)25/h4-7,17-18H,8-15H2,1-3H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyLSMNMJIZHUQUCE-ROUUACIJSA-N
MW443.51 g/mol
LogP3.14
Rot. Bonds9

About 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 28959591) has the molecular formula C22H32F3N3O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID28959591
Molecular FormulaC22H32F3N3O3
Molecular Weight443.51 g/mol
Exact Mass443.24
IUPAC Name2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CC[C@H]1CN(C(=O)c2ccc(C(F)(F)F)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C22H32F3N3O3/c1-26(2)12-13-27(3)10-8-18-15-28(11-9-17(18)14-20(29)30)21(31)16-4-6-19(7-5-16)22(23,24)25/h4-7,17-18H,8-15H2,1-3H3,(H,29,30)/t17-,18-/m0/s1
InChIKeyLSMNMJIZHUQUCE-ROUUACIJSA-N
XLogP3.14
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 163063461
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 25312574
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
N-[2-(dimethylamino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidine-4-carboxamide
CID 86915487
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 114801098
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
[(3R,4R)-3-(dimethylamino)-4-hydroxypyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110107956
(3,4-dihydroxypyrrolidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 106671798
2-[1-(4-methoxybenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 74576810

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (CID 28959591) is 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is CN(C)CCN(C)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-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is LSMNMJIZHUQUCE-ROUUACIJSA-N. The full InChI is InChI=1S/C22H32F3N3O3/c1-26(2)12-13-27(3)10-8-18-15-28(11-9-17(18)14-20(29)30)21(31)16-4-6-19(7-5-16)22(23,24)25/h4-7,17-18H,8-15H2,1-3H3,(H,29,30)/t17-,18-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 443.51 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).