2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate

C23H35FN4O3 — CID 28959966

IUPAC2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
SMILESCC(C)NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H35FN4O3/c1-17(2)25-23(31)28-10-8-18(15-22(29)30)19(16-28)7-9-26-11-13-27(14-12-26)21-5-3-20(24)4-6-21/h3-6,17-19H,7-16H2,1-2H3,(H,25,31)(H,29,30)/t18-,19-/m0/s1
InChIKeyMRMPMRXKEJDASV-OALUTQOASA-N
MW434.56 g/mol
LogP0.12
Rot. Bonds7

About 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate

2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate (PubChem CID 28959966) has the molecular formula C23H35FN4O3 and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
PubChem CID28959966
Molecular FormulaC23H35FN4O3
Molecular Weight434.56 g/mol
Exact Mass434.27
IUPAC Name2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate
SMILESCC(C)NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C23H35FN4O3/c1-17(2)25-23(31)28-10-8-18(15-22(29)30)19(16-28)7-9-26-11-13-27(14-12-26)21-5-3-20(24)4-6-21/h3-6,17-19H,7-16H2,1-2H3,(H,25,31)(H,29,30)/t18-,19-/m0/s1
InChIKeyMRMPMRXKEJDASV-OALUTQOASA-N
XLogP0.12
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]piperidin-4-yl]acetate
CID 25313351
2-[(3R,4S)-1-acetyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperidin-4-yl]acetic acid
CID 25313352
3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2,2-dimethylpropanoate
CID 42185127
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261
4-(4-fluorophenyl)-N-[1-(oxolan-2-yl)ethyl]piperazine-1-carboxamide
CID 134006673
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-N-propan-2-yl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 42863892
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 1439429
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9027998
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 8704079

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate?
The IUPAC name of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate (CID 28959966) is 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate.
What is the SMILES notation for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate?
The canonical SMILES for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate is CC(C)NC(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](CC[NH+]2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate?
The InChIKey is MRMPMRXKEJDASV-OALUTQOASA-N. The full InChI is InChI=1S/C23H35FN4O3/c1-17(2)25-23(31)28-10-8-18(15-22(29)30)19(16-28)7-9-26-11-13-27(14-12-26)21-5-3-20(24)4-6-21/h3-6,17-19H,7-16H2,1-2H3,(H,25,31)(H,29,30)/t18-,19-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate?
2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate has a molecular weight of 434.56 g/mol, XLogP of 0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-1-(propan-2-ylcarbamoyl)piperidin-4-yl]acetate is sourced from PubChem (CID 28959966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).