2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

C24H31FN3O+ — CID 9027998

IUPAC2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H30FN3O/c1-18(20-7-6-19-4-2-3-5-21(19)16-20)26-24(29)17-27-12-14-28(15-13-27)23-10-8-22(25)9-11-23/h6-11,16,18H,2-5,12-15,17H2,1H3,(H,26,29)/p+1/t18-/m1/s1
InChIKeyUSICBZAKCTYWDH-GOSISDBHSA-O
MW396.53 g/mol
LogP2.29
Rot. Bonds5

About 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide

2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (PubChem CID 9027998) has the molecular formula C24H31FN3O+ and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
PubChem CID9027998
Molecular FormulaC24H31FN3O+
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
SMILESC[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C24H30FN3O/c1-18(20-7-6-19-4-2-3-5-21(19)16-20)26-24(29)17-27-12-14-28(15-13-27)23-10-8-22(25)9-11-23/h6-11,16,18H,2-5,12-15,17H2,1H3,(H,26,29)/p+1/t18-/m1/s1
InChIKeyUSICBZAKCTYWDH-GOSISDBHSA-O
XLogP2.29
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(4-ethylphenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704045
N-[(1R)-1-(4-bromophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704017
2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9035607
N-[(1R)-1-(2,4-difluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 8704097
2-(3-oxopiperazin-1-ium-1-yl)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9043003
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 6978065
4-(4-fluorophenyl)-4-oxo-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 9395353
2-(4-fluorophenoxy)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 9396086
(Z)-2-cyano-3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]prop-2-enamide
CID 108848874
2-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8786586
1-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134661
1-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]-N-phenylpiperidin-1-ium-4-carboxamide
CID 9134658

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide (CID 9027998) is 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is C[C@@H](NC(=O)C[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
The InChIKey is USICBZAKCTYWDH-GOSISDBHSA-O. The full InChI is InChI=1S/C24H30FN3O/c1-18(20-7-6-19-4-2-3-5-21(19)16-20)26-24(29)17-27-12-14-28(15-13-27)23-10-8-22(25)9-11-23/h6-11,16,18H,2-5,12-15,17H2,1H3,(H,26,29)/p+1/t18-/m1/s1.
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide?
2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide has a molecular weight of 396.53 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 9027998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).