5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

C25H25F3N4O4S — CID 118113008

IUPAC5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1cccnc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C25H25F3N4O4S/c1-35-20-7-4-10-29-22(20)24(34)32-13-11-31(12-14-32)16-18-8-9-21(37-18)23(33)30-15-17-5-2-3-6-19(17)36-25(26,27)28/h2-10H,11-16H2,1H3,(H,30,33)
InChIKeyMRWTZASVNUSTCT-UHFFFAOYSA-N
MW534.56 g/mol
LogP3.94
Rot. Bonds8

About 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118113008) has the molecular formula C25H25F3N4O4S and a molecular weight of 534.56 g/mol. Its IUPAC name is 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118113008
Molecular FormulaC25H25F3N4O4S
Molecular Weight534.56 g/mol
Exact Mass534.15
IUPAC Name5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
SMILESCOc1cccnc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1
InChIInChI=1S/C25H25F3N4O4S/c1-35-20-7-4-10-29-22(20)24(34)32-13-11-31(12-14-32)16-18-8-9-21(37-18)23(33)30-15-17-5-2-3-6-19(17)36-25(26,27)28/h2-10H,11-16H2,1H3,(H,30,33)
InChIKeyMRWTZASVNUSTCT-UHFFFAOYSA-N
XLogP3.94
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.56
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-Methyl-N-[(2R)-1-oxo-1-[[(3R)-pyrrolidin-3-yl]amino]-3-[6-[3-(trifluoromethoxy)phenyl]pyridin-3-yl]propan-2-yl]-4-propylthiophene-2-carboxamide
CID 91885438
N-[(2R)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-[6-[3-(trifluoromethoxy)phenyl]-3-pyridinyl]propan-2-yl]-5-methyl-4-propylthiophene-2-carboxamide
CID 118722757
US9776991, Example 129
CID 118112499
US9776991, Example 57
CID 118112583
US9776991, Example 72
CID 118112604
US9776991, Example 79
CID 118112617
US9776991, Example 82
CID 118112620
US9776991, Example 121
CID 118112642
US9776991, Example 112
CID 118112670
US9776991, Example 67
CID 118112706
US9776991, Example 149
CID 118136947
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]pyridine-4-carboxamide
CID 16194558

Frequently Asked Questions

What is the IUPAC name of 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide (CID 118113008) is 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is COc1cccnc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3OC(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is MRWTZASVNUSTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O4S/c1-35-20-7-4-10-29-22(20)24(34)32-13-11-31(12-14-32)16-18-8-9-21(37-18)23(33)30-15-17-5-2-3-6-19(17)36-25(26,27)28/h2-10H,11-16H2,1H3,(H,30,33).
What are the key properties of 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 534.56 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(3-methoxypyridine-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118113008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).