2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide

C23H27F3N2O2 — CID 42701944

IUPAC2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)N(CCCNC(=O)CC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2O2/c1-16(2)14-21(29)27-12-7-13-28(22(30)20-11-5-4-8-17(20)3)19-10-6-9-18(15-19)23(24,25)26/h4-6,8-11,15-16H,7,12-14H2,1-3H3,(H,27,29)
InChIKeyBFKZIYJLIZTOSA-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.21
Rot. Bonds8

About 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide

2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 42701944) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID42701944
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccccc1C(=O)N(CCCNC(=O)CC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H27F3N2O2/c1-16(2)14-21(29)27-12-7-13-28(22(30)20-11-5-4-8-17(20)3)19-10-6-9-18(15-19)23(24,25)26/h4-6,8-11,15-16H,7,12-14H2,1-3H3,(H,27,29)
InChIKeyBFKZIYJLIZTOSA-UHFFFAOYSA-N
XLogP5.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-N-[2-[methyl-[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 118041352
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 113061443
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-[2-(dimethylamino)ethyl]propanamide
CID 113130421
N-[3-(3-methylbutanoylamino)propyl]-N-phenyloctanamide
CID 42702502
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-2-(2-fluorophenyl)acetamide
CID 113061457
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-3-phenylpropanamide
CID 113061447
(3S)-N-(3-acetamidopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide
CID 95632661
2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 141132168
3-chloro-2,2-dimethyl-N-[3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]propanamide
CID 42701910
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
N-(3-aminopropyl)-3-[3-(trifluoromethyl)phenyl]butanamide;hydrochloride
CID 119405227
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 42701944) is 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccccc1C(=O)N(CCCNC(=O)CC(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BFKZIYJLIZTOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-16(2)14-21(29)27-12-7-13-28(22(30)20-11-5-4-8-17(20)3)19-10-6-9-18(15-19)23(24,25)26/h4-6,8-11,15-16H,7,12-14H2,1-3H3,(H,27,29).
What are the key properties of 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide?
2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 420.48 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-(3-methylbutanoylamino)propyl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 42701944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).