2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate

C25H30F3N3O4 — CID 25313329

IUPAC2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3N3O4/c26-25(27,28)20-3-1-4-21(16-20)30-12-10-29(11-13-30)8-6-19-17-31(9-7-18(19)15-23(32)33)24(34)22-5-2-14-35-22/h1-5,14,16,18-19H,6-13,15,17H2,(H,32,33)/t18-,19-/m0/s1
InChIKeyXKONDZMDNLIGLF-OALUTQOASA-N
MW493.53 g/mol
LogP1.31
Rot. Bonds7

About 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate

2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate (PubChem CID 25313329) has the molecular formula C25H30F3N3O4 and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
PubChem CID25313329
Molecular FormulaC25H30F3N3O4
Molecular Weight493.53 g/mol
Exact Mass493.22
IUPAC Name2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
SMILESO=C([O-])C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3N3O4/c26-25(27,28)20-3-1-4-21(16-20)30-12-10-29(11-13-30)8-6-19-17-31(9-7-18(19)15-23(32)33)24(34)22-5-2-14-35-22/h1-5,14,16,18-19H,6-13,15,17H2,(H,32,33)/t18-,19-/m0/s1
InChIKeyXKONDZMDNLIGLF-OALUTQOASA-N
XLogP1.31
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(furan-2-carbonyl)piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 46656593
1-[(4-nitrophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6961950
2-[(3R,4S)-1-(cyclopentanecarbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313308
furan-2-yl-[(3S)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]methanone
CID 100737713
N-(furan-2-ylmethylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]acetamide
CID 2125852
(3S)-1-(furan-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 94917226
(3R)-1-(furan-2-carbonyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]-1,3-thiazol-2-yl]piperidine-3-carboxamide
CID 30377719
1-[(4-bromophenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazin-1-ium
CID 6983028
2-[3-ethyl-1-(furan-2-carbonyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 74576696
N-[1-(furan-2-carbonyl)piperidin-4-yl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 46553202
1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 51063840
3-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]methyl]benzonitrile
CID 8547871

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate (CID 25313329) is 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate is O=C([O-])C[C@@H]1CCN(C(=O)c2ccco2)C[C@@H]1CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
The InChIKey is XKONDZMDNLIGLF-OALUTQOASA-N. The full InChI is InChI=1S/C25H30F3N3O4/c26-25(27,28)20-3-1-4-21(16-20)30-12-10-29(11-13-30)8-6-19-17-31(9-7-18(19)15-23(32)33)24(34)22-5-2-14-35-22/h1-5,14,16,18-19H,6-13,15,17H2,(H,32,33)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate?
2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate has a molecular weight of 493.53 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-1-(furan-2-carbonyl)-3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate is sourced from PubChem (CID 25313329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).