2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C29H34F3N3O4S — CID 5224407

IUPAC2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N3O4S/c1-4-5-14-35(28(37)33-23-9-6-8-22(18-23)29(30,31)32)20-27(36)34(19-24-10-7-16-40-24)15-13-21-11-12-25(38-2)26(17-21)39-3/h6-12,16-18H,4-5,13-15,19-20H2,1-3H3,(H,33,37)
InChIKeyFOQPEZDPAIUNJG-UHFFFAOYSA-N
MW577.67 g/mol
LogP6.69
Rot. Bonds13

About 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 5224407) has the molecular formula C29H34F3N3O4S and a molecular weight of 577.67 g/mol. Its IUPAC name is 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID5224407
Molecular FormulaC29H34F3N3O4S
Molecular Weight577.67 g/mol
Exact Mass577.22
IUPAC Name2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H34F3N3O4S/c1-4-5-14-35(28(37)33-23-9-6-8-22(18-23)29(30,31)32)20-27(36)34(19-24-10-7-16-40-24)15-13-21-11-12-25(38-2)26(17-21)39-3/h6-12,16-18H,4-5,13-15,19-20H2,1-3H3,(H,33,37)
InChIKeyFOQPEZDPAIUNJG-UHFFFAOYSA-N
XLogP6.69
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224406
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3553001
2-[butyl-[(2,6-dichlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3603070
2-[butyl-[(2-methoxyphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3984329
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4265221
2-[butyl-[(2-methylphenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4004398
2-[(3-bromophenyl)carbamoyl-(3-ethoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225446
2-[butyl(dimethylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5225443
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3339441
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664023
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-(thiophen-2-ylmethyl)urea
CID 42704940
2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4214587

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 5224407) is 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is CCCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is FOQPEZDPAIUNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4S/c1-4-5-14-35(28(37)33-23-9-6-8-22(18-23)29(30,31)32)20-27(36)34(19-24-10-7-16-40-24)15-13-21-11-12-25(38-2)26(17-21)39-3/h6-12,16-18H,4-5,13-15,19-20H2,1-3H3,(H,33,37).
What are the key properties of 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 577.67 g/mol, XLogP of 6.69, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 5224407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).