2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

C25H36F3N3O3 — CID 25313281

IUPAC2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C25H36F3N3O3/c1-24(2,3)23(34)31-10-8-18(15-22(32)33)19(17-31)7-9-29-11-13-30(14-12-29)21-6-4-5-20(16-21)25(26,27)28/h4-6,16,18-19H,7-15,17H2,1-3H3,(H,32,33)/t18-,19-/m0/s1
InChIKeySWKDHWRVUDEGIO-OALUTQOASA-N
MW483.58 g/mol
LogP4.20
Rot. Bonds6

About 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid

2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (PubChem CID 25313281) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
PubChem CID25313281
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
SMILESCC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C25H36F3N3O3/c1-24(2,3)23(34)31-10-8-18(15-22(32)33)19(17-31)7-9-29-11-13-30(14-12-29)21-6-4-5-20(16-21)25(26,27)28/h4-6,16,18-19H,7-15,17H2,1-3H3,(H,32,33)/t18-,19-/m0/s1
InChIKeySWKDHWRVUDEGIO-OALUTQOASA-N
XLogP4.20
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(m-Trifluorophenyl)piperazine, 7
CID 42618269
1-(m-Trifluorophenyl)piperazine, 5
CID 23661734
1-{1-[3-(1-Methylcyclopropyl)propanoyl]-3-piperidinyl}-4-[3-(trifluoromethyl)phenyl]piperazine
CID 24817374
2-[(3R,4S)-3-[2-(N-methylanilino)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28960129
9-Oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
5-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 753038
8-[4-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]butyl]-8-azaspiro[4.5]decane-7,9-dione
CID 9803867
2-[(3R,4S)-3-ethyl-1-[[3-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 11912405
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313288
2-[(3R,4S)-1-(2-methoxyacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313291
2-[(3R,4S)-1-(2-phenylacetyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313295
2-[(3R,4S)-1-(cyclobutanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313302

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid (CID 25313281) is 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is CC(C)(C)C(=O)N1CC[C@@H](CC(=O)O)[C@@H](CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is SWKDHWRVUDEGIO-OALUTQOASA-N. The full InChI is InChI=1S/C25H36F3N3O3/c1-24(2,3)23(34)31-10-8-18(15-22(32)33)19(17-31)7-9-29-11-13-30(14-12-29)21-6-4-5-20(16-21)25(26,27)28/h4-6,16,18-19H,7-15,17H2,1-3H3,(H,32,33)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid?
2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 483.58 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(2,2-dimethylpropanoyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 25313281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).