1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one

C29H37FN4O2 — CID 16659239

IUPAC1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one
SMILESCC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1
InChIInChI=1S/C29H37FN4O2/c1-22(35)33-15-12-32(13-16-33)20-24-2-5-26-19-28(9-6-25(26)18-24)34-17-14-31(21-29(34)36)11-10-23-3-7-27(30)8-4-23/h2-5,7-8,18,28H,6,9-17,19-21H2,1H3/t28-/m0/s1
InChIKeyLMCXKYFBYKWNPT-NDEPHWFRSA-N
MW492.64 g/mol
LogP2.73
Rot. Bonds6

About 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one

1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one (PubChem CID 16659239) has the molecular formula C29H37FN4O2 and a molecular weight of 492.64 g/mol. Its IUPAC name is 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one.

Molecular Properties

Compound Name1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one
PubChem CID16659239
Molecular FormulaC29H37FN4O2
Molecular Weight492.64 g/mol
Exact Mass492.29
IUPAC Name1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one
SMILESCC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1
InChIInChI=1S/C29H37FN4O2/c1-22(35)33-15-12-32(13-16-33)20-24-2-5-26-19-28(9-6-25(26)18-24)34-17-14-31(21-29(34)36)11-10-23-3-7-27(30)8-4-23/h2-5,7-8,18,28H,6,9-17,19-21H2,1H3/t28-/m0/s1
InChIKeyLMCXKYFBYKWNPT-NDEPHWFRSA-N
XLogP2.73
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.64
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Casopitant
CID 9917021
(2R,4S)-4-(4-acetylpiperazin-1-yl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperidine-1-carboxamide
CID 51002993
(R)-Casopitant
CID 51003178
(3S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-[(1S)-2-(methylamino)-1-(2-naphthalenylmethyl)-2-oxoethyl]-3-oxo-2-propyl-1-piperazinyl}-2-oxoethyl)-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide
CID 25129453
(S)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-4-(4-fluorophenethyl)piperazin-2-one
CID 16072132
(S)-4-(4-chlorophenethyl)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-2-one
CID 44417887
(S)-4-(2-cyclohexylethyl)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-2-one
CID 44417889
4-(3-(Trifluoromethyl)phenethyl)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)piperazin-2-one
CID 44417891
N-[(2S)-6-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)-N-methylbenzamide
CID 44417904
N-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(4-fluorophenyl)-N-methylbenzamide
CID 44417928
1-[2-(4-Fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(4-naphthalen-2-ylbutyl)piperazine
CID 44423429
(S)-1-(6-((diethylamino)methyl)-1,2,3,4-tetrahydronaphthalen-2-yl)-4-phenethylpiperazin-2-one
CID 44424061

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one?
The IUPAC name of 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one (CID 16659239) is 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one.
What is the SMILES notation for 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one?
The canonical SMILES for 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one is CC(=O)N1CCN(Cc2ccc3c(c2)CC[C@H](N2CCN(CCc4ccc(F)cc4)CC2=O)C3)CC1.
What is the InChIKey of 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one?
The InChIKey is LMCXKYFBYKWNPT-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H37FN4O2/c1-22(35)33-15-12-32(13-16-33)20-24-2-5-26-19-28(9-6-25(26)18-24)34-17-14-31(21-29(34)36)11-10-23-3-7-27(30)8-4-23/h2-5,7-8,18,28H,6,9-17,19-21H2,1H3/t28-/m0/s1.
What are the key properties of 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one?
1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one has a molecular weight of 492.64 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-[(4-acetylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydronaphthalen-2-yl]-4-[2-(4-fluorophenyl)ethyl]piperazin-2-one is sourced from PubChem (CID 16659239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).