3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

C26H34FN3O2 — CID 42100928

IUPAC3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(F)c(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C26H34FN3O2/c1-32-24-8-9-25(27)22(19-24)20-28-13-11-21(12-14-28)7-10-26(31)30-17-15-29(16-18-30)23-5-3-2-4-6-23/h2-6,8-9,19,21H,7,10-18,20H2,1H3
InChIKeyBROUYQBRLCJRAN-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.18
Rot. Bonds7

About 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one

3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (PubChem CID 42100928) has the molecular formula C26H34FN3O2 and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
PubChem CID42100928
Molecular FormulaC26H34FN3O2
Molecular Weight439.58 g/mol
Exact Mass439.26
IUPAC Name3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
SMILESCOc1ccc(F)c(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1
InChIInChI=1S/C26H34FN3O2/c1-32-24-8-9-25(27)22(19-24)20-28-13-11-21(12-14-28)7-10-26(31)30-17-15-29(16-18-30)23-5-3-2-4-6-23/h2-6,8-9,19,21H,7,10-18,20H2,1H3
InChIKeyBROUYQBRLCJRAN-UHFFFAOYSA-N
XLogP4.18
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyclopentyl-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 796434
3-(oxan-4-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 84577370
1-(4-benzylpiperazin-1-yl)-3-[(3R)-1-[(4-methoxyphenyl)methyl]piperidin-3-yl]propan-1-one
CID 28767056
methyl (4S)-4-[4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl]pentanoate
CID 42533077
[1-[(4-chloro-2-fluorophenyl)methyl]piperidin-4-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 100684966
3-[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-4-yl]propanoic acid
CID 114866899
3-cyclopentyl-1-[4-[2-(4-methoxyphenyl)-2-oxoethyl]piperazin-1-yl]propan-1-one;oxalic acid
CID 126476702
3-cyclohexyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 898320
3-cyclopentyl-1-[4-[(3,4-difluorophenyl)methyl]piperazin-1-yl]propan-1-one
CID 78857174
3-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 42101690
N-[[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 131923524
N-[(2,4-dimethoxyphenyl)methyl]-3-[(3R)-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 42343520

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one (CID 42100928) is 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is COc1ccc(F)c(CN2CCC(CCC(=O)N3CCN(c4ccccc4)CC3)CC2)c1.
What is the InChIKey of 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
The InChIKey is BROUYQBRLCJRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O2/c1-32-24-8-9-25(27)22(19-24)20-28-13-11-21(12-14-28)7-10-26(31)30-17-15-29(16-18-30)23-5-3-2-4-6-23/h2-6,8-9,19,21H,7,10-18,20H2,1H3.
What are the key properties of 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one?
3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one has a molecular weight of 439.58 g/mol, XLogP of 4.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-4-yl]-1-(4-phenylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 42100928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).