US9776991, Example 134

C20H22F3N3O4S — CID 118112668

IUPACN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(CC1=O)CC2=CC=C(S2)C(=O)NCC3=C(C=C(C=C3)OC)OC(F)(F)F
InChIInChI=1S/C20H22F3N3O4S/c1-25-7-8-26(12-18(25)27)11-15-5-6-17(31-15)19(28)24-10-13-3-4-14(29-2)9-16(13)30-20(21,22)23/h3-6,9H,7-8,10-12H2,1-2H3,(H,24,28)
InChIKeyXUAULQLOODNOKL-UHFFFAOYSA-N
MW457.50 g/mol
LogP3.00
Rot. Bonds7

About US9776991, Example 134

US9776991, Example 134 (PubChem CID 118112668) has the molecular formula C20H22F3N3O4S and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameUS9776991, Example 134
PubChem CID118112668
Molecular FormulaC20H22F3N3O4S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC NameN-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxamide
SMILESCN1CCN(CC1=O)CC2=CC=C(S2)C(=O)NCC3=C(C=C(C=C3)OC)OC(F)(F)F
InChIInChI=1S/C20H22F3N3O4S/c1-25-7-8-26(12-18(25)27)11-15-5-6-17(31-15)19(28)24-10-13-3-4-14(29-2)9-16(13)30-20(21,22)23/h3-6,9H,7-8,10-12H2,1-2H3,(H,24,28)
InChIKeyXUAULQLOODNOKL-UHFFFAOYSA-N
XLogP3.00
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity639

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.50
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-3-phenylthiophene-2-carboxamide
CID 18111710
(3,5-Dimethoxy-phenyl)-[4-(thiophene-2-carbonyl)-piperazin-1-yl]-methanone
CID 1074729
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
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
(E)-N-[2-(cyclohexylamino)-2-oxoethyl]-4-(2-hydroxy-4-methoxyphenyl)-4-oxo-N-(thiophen-2-ylmethyl)but-2-enamide
CID 5770968

Frequently Asked Questions

What is the IUPAC name of US9776991, Example 134?
The IUPAC name of US9776991, Example 134 (CID 118112668) is N-[[4-methoxy-2-(trifluoromethoxy)phenyl]methyl]-5-[(4-methyl-3-oxopiperazin-1-yl)methyl]thiophene-2-carboxamide.
What is the SMILES notation for US9776991, Example 134?
The canonical SMILES for US9776991, Example 134 is CN1CCN(CC1=O)CC2=CC=C(S2)C(=O)NCC3=C(C=C(C=C3)OC)OC(F)(F)F.
What is the InChIKey of US9776991, Example 134?
The InChIKey is XUAULQLOODNOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O4S/c1-25-7-8-26(12-18(25)27)11-15-5-6-17(31-15)19(28)24-10-13-3-4-14(29-2)9-16(13)30-20(21,22)23/h3-6,9H,7-8,10-12H2,1-2H3,(H,24,28).
What are the key properties of US9776991, Example 134?
US9776991, Example 134 has a molecular weight of 457.50 g/mol, XLogP of 3.00, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for US9776991, Example 134 is sourced from PubChem (CID 118112668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).