N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

C28H31F3N2O5S — CID 42665209

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N2O5S/c1-36-15-14-33(27(35)21-7-9-22(10-8-21)28(29,30)31)19-26(34)32(18-23-5-4-16-39-23)13-12-20-6-11-24(37-2)25(17-20)38-3/h4-11,16-17H,12-15,18-19H2,1-3H3
InChIKeyIWTSWXCZRABNQP-UHFFFAOYSA-N
MW564.63 g/mol
LogP5.14
Rot. Bonds13

About N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (PubChem CID 42665209) has the molecular formula C28H31F3N2O5S and a molecular weight of 564.63 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
PubChem CID42665209
Molecular FormulaC28H31F3N2O5S
Molecular Weight564.63 g/mol
Exact Mass564.19
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
SMILESCOCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H31F3N2O5S/c1-36-15-14-33(27(35)21-7-9-22(10-8-21)28(29,30)31)19-26(34)32(18-23-5-4-16-39-23)13-12-20-6-11-24(37-2)25(17-20)38-3/h4-11,16-17H,12-15,18-19H2,1-3H3
InChIKeyIWTSWXCZRABNQP-UHFFFAOYSA-N
XLogP5.14
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide
CID 4542241
3,4-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)benzamide
CID 3654381
2-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl-(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3553001
4-tert-butyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylbenzamide
CID 4208975
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-yl-3,5-bis(trifluoromethyl)benzamide
CID 4010652
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-methoxy-N-(3-methoxypropyl)benzamide
CID 4300796
2-[benzylcarbamoyl(2-methoxyethyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4029662
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-methoxy-N-prop-2-enylbenzamide
CID 4032693
2-[(2-chloroacetyl)-(3-methoxypropyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3966116
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-methoxyethyl-[(4-methoxyphenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4277311
3,5-dichloro-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(3-ethoxypropyl)benzamide
CID 3944832
N-cyclohexyl-N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-fluorobenzamide
CID 3682572

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide (CID 42665209) is N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1cccs1)C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
The InChIKey is IWTSWXCZRABNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O5S/c1-36-15-14-33(27(35)21-7-9-22(10-8-21)28(29,30)31)19-26(34)32(18-23-5-4-16-39-23)13-12-20-6-11-24(37-2)25(17-20)38-3/h4-11,16-17H,12-15,18-19H2,1-3H3.
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide has a molecular weight of 564.63 g/mol, XLogP of 5.14, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methoxyethyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 42665209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).