N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

C21H21F6N3O4S — CID 118112524

IUPACN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(CC(F)(F)F)C(=O)C3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O4S/c1-33-14-3-2-13(16(8-14)34-21(25,26)27)9-28-19(32)17-5-4-15(35-17)10-29-6-7-30(18(31)11-29)12-20(22,23)24/h2-5,8H,6-7,9-12H2,1H3,(H,28,32)
InChIKeyJKOFLBUYTRSMKI-UHFFFAOYSA-N
MW525.47 g/mol
LogP3.79
Rot. Bonds8

About N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide

N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (PubChem CID 118112524) has the molecular formula C21H21F6N3O4S and a molecular weight of 525.47 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
PubChem CID118112524
Molecular FormulaC21H21F6N3O4S
Molecular Weight525.47 g/mol
Exact Mass525.12
IUPAC NameN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(CC(F)(F)F)C(=O)C3)s2)c(OC(F)(F)F)c1
InChIInChI=1S/C21H21F6N3O4S/c1-33-14-3-2-13(16(8-14)34-21(25,26)27)9-28-19(32)17-5-4-15(35-17)10-29-6-7-30(18(31)11-29)12-20(22,23)24/h2-5,8H,6-7,9-12H2,1H3,(H,28,32)
InChIKeyJKOFLBUYTRSMKI-UHFFFAOYSA-N
XLogP3.79
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 18111710
US9776991, Example 19
CID 118112505
US9776991, Example 32
CID 118112613
US9776991, Example 54
CID 118112675
US9776991, Example 37
CID 118112773
US9776991, Example 35
CID 118112922
US9776991, Example 38
CID 118113055
N-[(4-methoxyphenyl)methyl]-5-(2,2,3,3,3-pentafluoropropanoyl)thiophene-2-carboxamide
CID 25023806
GID4 Ligand 1
CID 165180701
Thiophen-2-yl-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131710
(E)-4-(2-hydroxy-4-methoxyphenyl)-N-[2-(3-methylbutylamino)-2-oxoethyl]-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
CID 5770958
2-[1-(2,4-dimethoxybenzyl)-3-oxopiperazin-2-yl]-N-[(5-methyl-2-thienyl)methyl]acetamide
CID 16190932

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The IUPAC name of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide (CID 118112524) is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The canonical SMILES for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(CC(F)(F)F)C(=O)C3)s2)c(OC(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
The InChIKey is JKOFLBUYTRSMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O4S/c1-33-14-3-2-13(16(8-14)34-21(25,26)27)9-28-19(32)17-5-4-15(35-17)10-29-6-7-30(18(31)11-29)12-20(22,23)24/h2-5,8H,6-7,9-12H2,1H3,(H,28,32).
What are the key properties of N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide?
N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide has a molecular weight of 525.47 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).