1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione

C20H20F3NO2S — CID 71523532

IUPAC1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1)c1cccs1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)16-5-3-14(4-6-16)15-9-11-24(12-10-15)19(26)8-7-17(25)18-2-1-13-27-18/h1-6,13,15H,7-12H2
InChIKeyVWMQFSFPECWGBM-UHFFFAOYSA-N
MW395.45 g/mol
LogP5.14
Rot. Bonds5

About 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione

1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione (PubChem CID 71523532) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione
PubChem CID71523532
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1)c1cccs1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)16-5-3-14(4-6-16)15-9-11-24(12-10-15)19(26)8-7-17(25)18-2-1-13-27-18/h1-6,13,15H,7-12H2
InChIKeyVWMQFSFPECWGBM-UHFFFAOYSA-N
XLogP5.14
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10249506
Phenyl-[1-(thiophene-2-carbonyl)piperidin-4-yl]methanone
CID 2740735
5-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261136
5-[2-[4-(4-Fluorobenzoyl)piperidin-1-yl]ethyl]-5,6-dihydrocyclopenta[b]thiophen-4-one
CID 10022123
6-[2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl]-5,6-dihydro-4H-1-benzothiophen-7-one
CID 44327153
N-[2-(4-fluorophenyl)ethyl]-4-oxo-4-thiophen-2-ylbutanamide
CID 2712705
6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 10645469
(2,5-Difluorophenyl){1-[(3-methyl-2-thienyl)carbonyl]piperidin-3-yl}methanone
CID 16188890
4-Phenyl-1-[(R)-3-(thiophene-2-carbonyl)-2-aza-bicyclo[2.2.2]oct-2-yl]-butan-1-one
CID 44316865
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one
CID 44327167
6-[[4-(4-fluorobenzoyl)piperidin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261141
6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-6,7-dihydro-5H-1-benzothiophen-4-one;hydrochloride
CID 45261178

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione (CID 71523532) is 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1)c1cccs1.
What is the InChIKey of 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione?
The InChIKey is VWMQFSFPECWGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c21-20(22,23)16-5-3-14(4-6-16)15-9-11-24(12-10-15)19(26)8-7-17(25)18-2-1-13-27-18/h1-6,13,15H,7-12H2.
What are the key properties of 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione?
1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione has a molecular weight of 395.45 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 71523532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).