N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide

C23H26F3N3O4 — CID 57250252

IUPACN-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cccc(NC(=O)NCC(=O)N(c2cccc(OC(F)(F)F)c2)C(C=O)C(C)(C)C)c1
InChIInChI=1S/C23H26F3N3O4/c1-15-7-5-8-16(11-15)28-21(32)27-13-20(31)29(19(14-30)22(2,3)4)17-9-6-10-18(12-17)33-23(24,25)26/h5-12,14,19H,13H2,1-4H3,(H2,27,28,32)
InChIKeyKPZPCWTZJJQQBT-UHFFFAOYSA-N
MW465.47 g/mol
LogP4.66
Rot. Bonds7

About N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide

N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide (PubChem CID 57250252) has the molecular formula C23H26F3N3O4 and a molecular weight of 465.47 g/mol. Its IUPAC name is N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound NameN-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide
PubChem CID57250252
Molecular FormulaC23H26F3N3O4
Molecular Weight465.47 g/mol
Exact Mass465.19
IUPAC NameN-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide
SMILESCc1cccc(NC(=O)NCC(=O)N(c2cccc(OC(F)(F)F)c2)C(C=O)C(C)(C)C)c1
InChIInChI=1S/C23H26F3N3O4/c1-15-7-5-8-16(11-15)28-21(32)27-13-20(31)29(19(14-30)22(2,3)4)17-9-6-10-18(12-17)33-23(24,25)26/h5-12,14,19H,13H2,1-4H3,(H2,27,28,32)
InChIKeyKPZPCWTZJJQQBT-UHFFFAOYSA-N
XLogP4.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)propanoic acid
CID 19754797
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
1-(3-methylbutyl)-3-[3-(trifluoromethoxy)phenyl]urea
CID 47201851
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951141
1-[(2R)-1-hydroxypropan-2-yl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 94818397
2-(4-chlorophenyl)-2-(N-[2-[(3-methylphenyl)carbamoylamino]acetyl]anilino)acetic acid
CID 18951163
N-[2-(3-methylanilino)-2-oxoethyl]-2-[(3-methylphenyl)carbamoylamino]-N-phenylacetamide
CID 14996931
(2S)-2-hydroxy-3-[[3-(trifluoromethoxy)phenyl]carbamoylamino]propanoic acid
CID 107838256
1-[2-hydroxy-2-(2-methoxyphenyl)ethyl]-3-[3-(trifluoromethoxy)phenyl]urea
CID 47033484
1-(3-methyl-2-oxobutyl)-3-(3-methylphenyl)urea
CID 64994342
2,2-dimethyl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 60725225

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The IUPAC name of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide (CID 57250252) is N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide.
What is the SMILES notation for N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The canonical SMILES for N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide is Cc1cccc(NC(=O)NCC(=O)N(c2cccc(OC(F)(F)F)c2)C(C=O)C(C)(C)C)c1.
What is the InChIKey of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide?
The InChIKey is KPZPCWTZJJQQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O4/c1-15-7-5-8-16(11-15)28-21(32)27-13-20(31)29(19(14-30)22(2,3)4)17-9-6-10-18(12-17)33-23(24,25)26/h5-12,14,19H,13H2,1-4H3,(H2,27,28,32).
What are the key properties of N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide?
N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide has a molecular weight of 465.47 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethyl-1-oxobutan-2-yl)-2-[(3-methylphenyl)carbamoylamino]-N-[3-(trifluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 57250252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).