N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide

C22H26F3N3O4 — CID 42707361

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide
SMILESCOc1ccc(CCN(C)C(=O)C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H26F3N3O4/c1-14(26-21(30)27-17-7-5-6-16(13-17)22(23,24)25)20(29)28(2)11-10-15-8-9-18(31-3)19(12-15)32-4/h5-9,12-14H,10-11H2,1-4H3,(H2,26,27,30)
InChIKeyHYNDNXVPZYUNGQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP3.93
Rot. Bonds8

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide (PubChem CID 42707361) has the molecular formula C22H26F3N3O4 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide
PubChem CID42707361
Molecular FormulaC22H26F3N3O4
Molecular Weight453.46 g/mol
Exact Mass453.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide
SMILESCOc1ccc(CCN(C)C(=O)C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C22H26F3N3O4/c1-14(26-21(30)27-17-7-5-6-16(13-17)22(23,24)25)20(29)28(2)11-10-15-8-9-18(31-3)19(12-15)32-4/h5-9,12-14H,10-11H2,1-4H3,(H2,26,27,30)
InChIKeyHYNDNXVPZYUNGQ-UHFFFAOYSA-N
XLogP3.93
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42707376
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-(naphthalen-1-ylcarbamoylamino)propanamide
CID 42707368
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 42695653
2-[(2,4-dichlorophenyl)carbamoylamino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropanamide
CID 42707369
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698870
(2R)-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanoic acid
CID 78972964
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
methyl N-[1-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 163728609
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2,2-dimethylpropanoylamino)-N,3-dimethylbutanamide
CID 42706026
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-[propan-2-yl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]acetamide
CID 3477894
1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42700124

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide (CID 42707361) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide is COc1ccc(CCN(C)C(=O)C(C)NC(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
The InChIKey is HYNDNXVPZYUNGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4/c1-14(26-21(30)27-17-7-5-6-16(13-17)22(23,24)25)20(29)28(2)11-10-15-8-9-18(31-3)19(12-15)32-4/h5-9,12-14H,10-11H2,1-4H3,(H2,26,27,30).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide has a molecular weight of 453.46 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]propanamide is sourced from PubChem (CID 42707361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).