3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

C21H24F3N3O3 — CID 56540431

IUPAC3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)CCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H24F3N3O3/c1-26(14-17-8-10-18(11-9-17)30-21(22,23)24)19(28)12-13-25-20(29)27(2)15-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,25,29)
InChIKeyPIJDJECGROQGID-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.78
Rot. Bonds8

About 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide

3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (PubChem CID 56540431) has the molecular formula C21H24F3N3O3 and a molecular weight of 423.44 g/mol. Its IUPAC name is 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
PubChem CID56540431
Molecular FormulaC21H24F3N3O3
Molecular Weight423.44 g/mol
Exact Mass423.18
IUPAC Name3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
SMILESCN(Cc1ccc(OC(F)(F)F)cc1)C(=O)CCNC(=O)N(C)Cc1ccccc1
InChIInChI=1S/C21H24F3N3O3/c1-26(14-17-8-10-18(11-9-17)30-21(22,23)24)19(28)12-13-25-20(29)27(2)15-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,25,29)
InChIKeyPIJDJECGROQGID-UHFFFAOYSA-N
XLogP3.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[methyl-[[4-(trifluoromethoxy)phenyl]methyl]carbamoyl]amino]propanoic acid
CID 122019413
N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 52569662
N-benzyl-N-methyl-3-(4-phenoxyanilino)propanamide
CID 109020512
N-[(4-ethoxyphenyl)methyl]-N-methyl-3-[(2-phenylacetyl)amino]propanamide
CID 43039190
3-[[(4-methoxyphenyl)methyl-methylcarbamoyl]amino]-N,N-dimethylpropanamide
CID 87007745
N-methyl-3-pyridin-3-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide
CID 134003798
3-(2-aminophenyl)-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 120608876
4-[[benzyl(methyl)carbamoyl]amino]butanoic acid
CID 28511357
N-benzyl-3-[2-(4-methoxyphenyl)ethylamino]-N-methylpropanamide
CID 109020403
3-(2-methoxyphenyl)-1-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]urea
CID 55570707
3-[[benzyl(methyl)carbamoyl]amino]-N-[(5-bromothiophen-2-yl)methyl]-N-methylpropanamide
CID 56516070
N-methyl-N',N'-dipropyl-N-[[4-(trifluoromethoxy)phenyl]methyl]pentanediamide
CID 56540605

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The IUPAC name of 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide (CID 56540431) is 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The canonical SMILES for 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is CN(Cc1ccc(OC(F)(F)F)cc1)C(=O)CCNC(=O)N(C)Cc1ccccc1.
What is the InChIKey of 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
The InChIKey is PIJDJECGROQGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O3/c1-26(14-17-8-10-18(11-9-17)30-21(22,23)24)19(28)12-13-25-20(29)27(2)15-16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,25,29).
What are the key properties of 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide?
3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide has a molecular weight of 423.44 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(methyl)carbamoyl]amino]-N-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide is sourced from PubChem (CID 56540431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).