2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

C29H31F6N3O5S — CID 3553001

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F6N3O5S/c1-41-11-10-38(27(40)36-22-15-20(28(30,31)32)14-21(16-22)29(33,34)35)18-26(39)37(17-23-5-4-12-44-23)9-8-19-6-7-24(42-2)25(13-19)43-3/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,36,40)
InChIKeyDKGGBXRFBSJLEX-UHFFFAOYSA-N
MW647.64 g/mol
LogP6.55
Rot. Bonds13

About 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 3553001) has the molecular formula C29H31F6N3O5S and a molecular weight of 647.64 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID3553001
Molecular FormulaC29H31F6N3O5S
Molecular Weight647.64 g/mol
Exact Mass647.19
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H31F6N3O5S/c1-41-11-10-38(27(40)36-22-15-20(28(30,31)32)14-21(16-22)29(33,34)35)18-26(39)37(17-23-5-4-12-44-23)9-8-19-6-7-24(42-2)25(13-19)43-3/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,36,40)
InChIKeyDKGGBXRFBSJLEX-UHFFFAOYSA-N
XLogP6.55
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.64
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methylpropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4265221
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4277311
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 42665209
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224407
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-methoxypropyl-[(4-methylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4664023
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2,6-di(propan-2-yl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3358510
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4029662
2-[(3-chloro-4-fluorophenyl)carbamoyl-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4214587
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-ethoxypropyl-[(4-ethylphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3339441
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide
CID 4010652
2-[(3,5-dimethoxyphenyl)carbamoyl-prop-2-enylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5038837
2-[butyl-[(3-chlorophenyl)carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224406

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide (CID 3553001) is 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is DKGGBXRFBSJLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F6N3O5S/c1-41-11-10-38(27(40)36-22-15-20(28(30,31)32)14-21(16-22)29(33,34)35)18-26(39)37(17-23-5-4-12-44-23)9-8-19-6-7-24(42-2)25(13-19)43-3/h4-7,12-16H,8-11,17-18H2,1-3H3,(H,36,40).
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 647.64 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 3553001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).