4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

C21H21F3N2O3 — CID 127040581

IUPAC4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCON(C)C(=O)C1CC1c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3/c1-26(29-2)20(28)17-11-16(17)13-7-9-14(10-8-13)19(27)25-12-15-5-3-4-6-18(15)21(22,23)24/h3-10,16-17H,11-12H2,1-2H3,(H,25,27)
InChIKeyFVVHUTWGRYEXJN-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.76
Rot. Bonds6

About 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide

4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (PubChem CID 127040581) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
PubChem CID127040581
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
SMILESCON(C)C(=O)C1CC1c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H21F3N2O3/c1-26(29-2)20(28)17-11-16(17)13-7-9-14(10-8-13)19(27)25-12-15-5-3-4-6-18(15)21(22,23)24/h3-10,16-17H,11-12H2,1-2H3,(H,25,27)
InChIKeyFVVHUTWGRYEXJN-UHFFFAOYSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide (CID 127040581) is 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is CON(C)C(=O)C1CC1c1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
The InChIKey is FVVHUTWGRYEXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-26(29-2)20(28)17-11-16(17)13-7-9-14(10-8-13)19(27)25-12-15-5-3-4-6-18(15)21(22,23)24/h3-10,16-17H,11-12H2,1-2H3,(H,25,27).
What are the key properties of 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide?
4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide has a molecular weight of 406.40 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[methoxy(methyl)carbamoyl]cyclopropyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 127040581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).