[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C31H33F4N3O2 — CID 45232756

IUPAC[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC(COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1
InChIInChI=1S/C31H33F4N3O2/c32-28-8-1-2-9-29(28)37-17-15-36(16-18-37)20-23-5-3-7-27(19-23)40-22-24-6-4-14-38(21-24)30(39)25-10-12-26(13-11-25)31(33,34)35/h1-3,5,7-13,19,24H,4,6,14-18,20-22H2
InChIKeyLVKQRJHUSOIMLF-UHFFFAOYSA-N
MW555.62 g/mol
LogP6.10
Rot. Bonds7

About [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 45232756) has the molecular formula C31H33F4N3O2 and a molecular weight of 555.62 g/mol. Its IUPAC name is [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID45232756
Molecular FormulaC31H33F4N3O2
Molecular Weight555.62 g/mol
Exact Mass555.25
IUPAC Name[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCCC(COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1
InChIInChI=1S/C31H33F4N3O2/c32-28-8-1-2-9-29(28)37-17-15-36(16-18-37)20-23-5-3-7-27(19-23)40-22-24-6-4-14-38(21-24)30(39)25-10-12-26(13-11-25)31(33,34)35/h1-3,5,7-13,19,24H,4,6,14-18,20-22H2
InChIKeyLVKQRJHUSOIMLF-UHFFFAOYSA-N
XLogP6.10
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.62
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 45228691
N-cyclopropyl-3-[[1-[4-(trifluoromethyl)benzoyl]piperidin-3-yl]methoxy]benzamide
CID 50847037
1-(2-fluorophenyl)-4-[[3-(piperidin-3-ylmethoxy)phenyl]methyl]piperazine
CID 118760266
[(3R)-3-[[3-[(4-benzylpiperidin-1-yl)methyl]phenoxy]methyl]piperidin-1-yl]-(furan-2-yl)methanone
CID 42500399
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403
[4-(2-fluorophenyl)piperazin-1-yl]-[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]methanone;oxalic acid
CID 171151325
[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971294
[(3S)-3-[(3-methylphenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 94979993
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
[3-(2-aminoethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63765933
[4-[[(3R)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097554
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 110638623

Frequently Asked Questions

What is the IUPAC name of [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 45232756) is [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCCC(COc2cccc(CN3CCN(c4ccccc4F)CC3)c2)C1.
What is the InChIKey of [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is LVKQRJHUSOIMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N3O2/c32-28-8-1-2-9-29(28)37-17-15-36(16-18-37)20-23-5-3-7-27(19-23)40-22-24-6-4-14-38(21-24)30(39)25-10-12-26(13-11-25)31(33,34)35/h1-3,5,7-13,19,24H,4,6,14-18,20-22H2.
What are the key properties of [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 555.62 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]phenoxy]methyl]piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 45232756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).