N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

C26H27F4N3O3S — CID 3563835

IUPACN-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F4N3O3S/c1-18-10-13-37-23(18)16-33(15-19-6-8-21(27)9-7-19)24(34)17-32(11-12-36-2)25(35)31-22-5-3-4-20(14-22)26(28,29)30/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,31,35)
InChIKeyRTQMSUFBWRJCCB-UHFFFAOYSA-N
MW537.58 g/mol
LogP5.92
Rot. Bonds10

About N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide

N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (PubChem CID 3563835) has the molecular formula C26H27F4N3O3S and a molecular weight of 537.58 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
PubChem CID3563835
Molecular FormulaC26H27F4N3O3S
Molecular Weight537.58 g/mol
Exact Mass537.17
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
SMILESCOCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H27F4N3O3S/c1-18-10-13-37-23(18)16-33(15-19-6-8-21(27)9-7-19)24(34)17-32(11-12-36-2)25(35)31-22-5-3-4-20(14-22)26(28,29)30/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,31,35)
InChIKeyRTQMSUFBWRJCCB-UHFFFAOYSA-N
XLogP5.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.58
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyanophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 5092514
N-benzyl-2-[(3-fluorophenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4662279
2-[butan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4138663
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-propylamino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4599559
2-[butylcarbamoyl(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3644659
N-[(4-fluorophenyl)methyl]-2-[(3-methoxyphenyl)carbamoyl-(2-pyrrolidin-1-ylethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031170
2-[cyclopropyl-[(3-methoxyphenyl)carbamoyl]amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 1031230
2-[(3-ethylphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(4-fluorophenyl)methyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4172186
N-benzyl-2-[(4-ethoxyphenyl)carbamoyl-(2-methoxyethyl)amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3438236
N-[2-[benzyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 3549449
4-fluoro-N-[2-[(4-fluorophenyl)methyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(3-methoxypropyl)benzamide
CID 5077236
2-[(2-bromophenyl)carbamoyl-propylamino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 4057137

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide (CID 3563835) is N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is COCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1sccc1C)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
The InChIKey is RTQMSUFBWRJCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O3S/c1-18-10-13-37-23(18)16-33(15-19-6-8-21(27)9-7-19)24(34)17-32(11-12-36-2)25(35)31-22-5-3-4-20(14-22)26(28,29)30/h3-10,13-14H,11-12,15-17H2,1-2H3,(H,31,35).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide?
N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide has a molecular weight of 537.58 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[2-methoxyethyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[(3-methylthiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 3563835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).