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

C28H25F3N4O2S — CID 118112615

IUPAC5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3nccc4ccccc34)CC2)s1
InChIInChI=1S/C28H25F3N4O2S/c29-28(30,31)23-8-4-2-6-20(23)17-33-26(36)24-10-9-21(38-24)18-34-13-15-35(16-14-34)27(37)25-22-7-3-1-5-19(22)11-12-32-25/h1-12H,13-18H2,(H,33,36)
InChIKeyZATOGBCEFHTBME-UHFFFAOYSA-N
MW538.60 g/mol
LogP5.20
Rot. Bonds6

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

5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112615) has the molecular formula C28H25F3N4O2S and a molecular weight of 538.60 g/mol. Its IUPAC name is 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112615
Molecular FormulaC28H25F3N4O2S
Molecular Weight538.60 g/mol
Exact Mass538.17
IUPAC Name5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3nccc4ccccc34)CC2)s1
InChIInChI=1S/C28H25F3N4O2S/c29-28(30,31)23-8-4-2-6-20(23)17-33-26(36)24-10-9-21(38-24)18-34-13-15-35(16-14-34)27(37)25-22-7-3-1-5-19(22)11-12-32-25/h1-12H,13-18H2,(H,33,36)
InChIKeyZATOGBCEFHTBME-UHFFFAOYSA-N
XLogP5.20
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(cyclohexylamino)-oxomethyl]cyclohexyl]-N-(thiophen-2-ylmethyl)-2-pyridinecarboxamide
CID 5236771
5-pyridin-2-yl-N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 25182691
Benzo[b]thiophen-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606339
5-pyridin-2-yl-N-[(2R,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]thiophene-2-carboxamide
CID 44402005
N-((1S,3S)-3-(4-amino-5-fluoro-2-oxopyrimidin-1(2H)-yl)cyclopentyl)-4-(benzo[b]thiophen-2-yl)picolinamide
CID 24883191
6-methyl-N-[1-[[(2S)-1-phenyl-5-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
CID 46237171
N-[4-[4-(m-Tolyl)piperazin-1-yl]butyl]isoquinoline-3-carboxamide
CID 11567578
(4-Fluoro-4-{[(5-methyl-pyridin-2-ylmethyl)-amino]-methyl}-piperidin-1-yl)-thiophen-2-yl-methanone
CID 25265257
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(4-methylthiophen-2-yl)methanone
CID 42606104
(4-Fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)(5-methylthiophen-2-yl)methanone
CID 42606105
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
CID 42606107
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 42606218

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112615) is 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is O=C(NCc1ccccc1C(F)(F)F)c1ccc(CN2CCN(C(=O)c3nccc4ccccc34)CC2)s1.
What is the InChIKey of 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is ZATOGBCEFHTBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N4O2S/c29-28(30,31)23-8-4-2-6-20(23)17-33-26(36)24-10-9-21(38-24)18-34-13-15-35(16-14-34)27(37)25-22-7-3-1-5-19(22)11-12-32-25/h1-12H,13-18H2,(H,33,36).
What are the key properties of 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 538.60 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(isoquinoline-1-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).