[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone

C31H31FN2O2S — CID 42331403

IUPAC[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone
SMILESCN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1
InChIInChI=1S/C31H31FN2O2S/c1-33(21-24-13-16-37-22-24)20-23-5-2-10-30(17-23)36-29-11-14-34(15-12-29)31(35)27-8-3-6-25(18-27)26-7-4-9-28(32)19-26/h2-10,13,16-19,22,29H,11-12,14-15,20-21H2,1H3
InChIKeyFYITYTRDDMERCW-UHFFFAOYSA-N
MW514.67 g/mol
LogP6.87
Rot. Bonds8

About [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone

[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone (PubChem CID 42331403) has the molecular formula C31H31FN2O2S and a molecular weight of 514.67 g/mol. Its IUPAC name is [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone
PubChem CID42331403
Molecular FormulaC31H31FN2O2S
Molecular Weight514.67 g/mol
Exact Mass514.21
IUPAC Name[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone
SMILESCN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1
InChIInChI=1S/C31H31FN2O2S/c1-33(21-24-13-16-37-22-24)20-23-5-2-10-30(17-23)36-29-11-14-34(15-12-29)31(35)27-8-3-6-25(18-27)26-7-4-9-28(32)19-26/h2-10,13,16-19,22,29H,11-12,14-15,20-21H2,1H3
InChIKeyFYITYTRDDMERCW-UHFFFAOYSA-N
XLogP6.87
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone with MolForge

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Related Compounds

5-[[[3-[2-[4-[3-(3-fluorophenyl)benzoyl]piperazin-1-yl]ethoxy]phenyl]methyl-methylamino]methyl]pyrrolidin-2-one
CID 45169389
3H-benzimidazol-5-yl-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
CID 70779246
(3,4-difluorophenyl)-(4-thiophen-3-yloxypiperidin-1-yl)methanone
CID 122246206
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl(1,2-oxazol-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 126467188
[4-(3-ethylphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 84513638
2-(4-fluorophenyl)-1-[4-[3-[[methyl-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]ethanone
CID 26349511
(E)-3-(3-fluorophenyl)-1-[4-[3-[[methyl-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amino]methyl]phenoxy]piperidin-1-yl]prop-2-en-1-one
CID 26345083
[4-(3,4-difluorophenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 84561758
[3-(3-fluorophenyl)phenyl]-(4-piperidin-4-ylpiperidin-1-yl)methanone
CID 146043610
[3-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 24792029
[3-(2-aminopropan-2-yl)-1,2-oxazol-5-yl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
CID 138057193
[4-(4-methoxyphenoxy)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 110396820

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone?
The IUPAC name of [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone (CID 42331403) is [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone?
The canonical SMILES for [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone is CN(Cc1ccsc1)Cc1cccc(OC2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1.
What is the InChIKey of [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone?
The InChIKey is FYITYTRDDMERCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN2O2S/c1-33(21-24-13-16-37-22-24)20-23-5-2-10-30(17-23)36-29-11-14-34(15-12-29)31(35)27-8-3-6-25(18-27)26-7-4-9-28(32)19-26/h2-10,13,16-19,22,29H,11-12,14-15,20-21H2,1H3.
What are the key properties of [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone?
[3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone has a molecular weight of 514.67 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)phenyl]-[4-[3-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 42331403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).