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

C23H30F3N3O4 — CID 25313142

IUPAC2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H30F3N3O4/c1-16(30)28-12-10-27(11-13-28)8-6-19-15-29(9-7-18(19)14-21(31)32)22(33)17-2-4-20(5-3-17)23(24,25)26/h2-5,18-19H,6-15H2,1H3,(H,31,32)/t18-,19-/m0/s1
InChIKeyNNSSEQIWPVCPII-OALUTQOASA-N
MW469.50 g/mol
LogP2.81
Rot. Bonds6

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

2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (PubChem CID 25313142) has the molecular formula C23H30F3N3O4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
PubChem CID25313142
Molecular FormulaC23H30F3N3O4
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C23H30F3N3O4/c1-16(30)28-12-10-27(11-13-28)8-6-19-15-29(9-7-18(19)14-21(31)32)22(33)17-2-4-20(5-3-17)23(24,25)26/h2-5,18-19H,6-15H2,1H3,(H,31,32)/t18-,19-/m0/s1
InChIKeyNNSSEQIWPVCPII-OALUTQOASA-N
XLogP2.81
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959591
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 162966155
2-[1-(4-methoxybenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 74576810
2-[(3R,4S)-3-[2-(diethylazaniumyl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetate
CID 25312574
2-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74576902
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 28959865
1-[4-[1-[4-(trifluoromethyl)benzoyl]azetidin-3-yl]piperazin-1-yl]ethanone
CID 84582681
2-[(3S,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 162813269
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
(4-ethylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 2422199
2-[1-acetyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576998
[4-(3-hydroxypropyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110898053

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid (CID 25313142) is 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is CC(=O)N1CCN(CC[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
The InChIKey is NNSSEQIWPVCPII-OALUTQOASA-N. The full InChI is InChI=1S/C23H30F3N3O4/c1-16(30)28-12-10-27(11-13-28)8-6-19-15-29(9-7-18(19)14-21(31)32)22(33)17-2-4-20(5-3-17)23(24,25)26/h2-5,18-19H,6-15H2,1H3,(H,31,32)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid has a molecular weight of 469.50 g/mol, XLogP of 2.81, 6 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-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).