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

C25H23F4N3O2S — CID 118112586

IUPAC5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C25H23F4N3O2S/c26-21-8-4-2-6-19(21)24(34)32-13-11-31(12-14-32)16-18-9-10-22(35-18)23(33)30-15-17-5-1-3-7-20(17)25(27,28)29/h1-10H,11-16H2,(H,30,33)
InChIKeyJICHZQRREBCCBN-UHFFFAOYSA-N
MW505.54 g/mol
LogP4.79
Rot. Bonds6

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

5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112586) has the molecular formula C25H23F4N3O2S and a molecular weight of 505.54 g/mol. Its IUPAC name is 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112586
Molecular FormulaC25H23F4N3O2S
Molecular Weight505.54 g/mol
Exact Mass505.14
IUPAC Name5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1
InChIInChI=1S/C25H23F4N3O2S/c26-21-8-4-2-6-19(21)24(34)32-13-11-31(12-14-32)16-18-9-10-22(35-18)23(33)30-15-17-5-1-3-7-20(17)25(27,28)29/h1-10H,11-16H2,(H,30,33)
InChIKeyJICHZQRREBCCBN-UHFFFAOYSA-N
XLogP4.79
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.54
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Thiophene derivative, 3b
CID 25023796
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CID 60198582
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[4-(5-Ethyl-4-methylthiophene-2-carbonyl)piperazin-1-yl]-phenylmethanone
CID 4780261
N-[1-(2,4-difluorophenyl)ethyl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]acetamide
CID 16281807
4-Biphenyl-4-yl-thiophene-2-carboxylic acid (2-morpholin-4-yl-ethyl)-amide
CID 10091931
N-benzyl-5-(2,2,2-trifluoroacetyl)thiophene-2-carboxamide
CID 44563197
N-Carbamoylmethyl-3-(2-(3-trifluoromethylbenzyl)-4-fluoro-1-benzothiophene-7-yl)benzamide
CID 44816186
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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112586) is 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3ccccc3F)CC2)s1.
What is the InChIKey of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is JICHZQRREBCCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N3O2S/c26-21-8-4-2-6-19(21)24(34)32-13-11-31(12-14-32)16-18-9-10-22(35-18)23(33)30-15-17-5-1-3-7-20(17)25(27,28)29/h1-10H,11-16H2,(H,30,33).
What are the key properties of 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 505.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).