5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C27H25F6N3O2S — CID 118112815

IUPAC5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C27H25F6N3O2S/c28-26(29,30)20-6-3-4-18(14-20)15-24(37)36-12-10-35(11-13-36)17-21-8-9-23(39-21)25(38)34-16-19-5-1-2-7-22(19)27(31,32)33/h1-9,14H,10-13,15-17H2,(H,34,38)
InChIKeyPEAYDEOKJKPKEC-UHFFFAOYSA-N
MW569.57 g/mol
LogP5.60
Rot. Bonds7

About 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112815) has the molecular formula C27H25F6N3O2S and a molecular weight of 569.57 g/mol. Its IUPAC name is 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112815
Molecular FormulaC27H25F6N3O2S
Molecular Weight569.57 g/mol
Exact Mass569.16
IUPAC Name5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)s1
InChIInChI=1S/C27H25F6N3O2S/c28-26(29,30)20-6-3-4-18(14-20)15-24(37)36-12-10-35(11-13-36)17-21-8-9-23(39-21)25(38)34-16-19-5-1-2-7-22(19)27(31,32)33/h1-9,14H,10-13,15-17H2,(H,34,38)
InChIKeyPEAYDEOKJKPKEC-UHFFFAOYSA-N
XLogP5.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.57
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
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3-fluoro-N-(2-thiophen-2-ylethyl)-5-(trifluoromethyl)benzamide
CID 59054325
N-(2-Oxo-2-aminoethyl)-3-[2-[3-(trifluoromethyl)benzyl]benzo[b]thiophene-7-yl]benzamide
CID 59193981
(3R)-3-amino-1-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 70697124
US9776991, Example 3
CID 118112541
US9776991, Example 36
CID 118112542
US9776991, Example 18
CID 118112561
US9776991, Example 6
CID 135236076

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112815) is 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)Cc3cccc(C(F)(F)F)c3)CC2)s1.
What is the InChIKey of 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is PEAYDEOKJKPKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F6N3O2S/c28-26(29,30)20-6-3-4-18(14-20)15-24(37)36-12-10-35(11-13-36)17-21-8-9-23(39-21)25(38)34-16-19-5-1-2-7-22(19)27(31,32)33/h1-9,14H,10-13,15-17H2,(H,34,38).
What are the key properties of 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 569.57 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[3-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).