2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride

C24H22ClF6NO2 — CID 87072277

IUPAC2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride
SMILESCC(C(=O)Cl)c1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22ClF6NO2/c1-13(22(25)34)15-8-16(10-19(9-15)24(29,30)31)20-5-4-18(23(26,27)28)11-17(20)12-32-7-6-21(33)14-2-3-14/h4-5,8-11,13-14,32H,2-3,6-7,12H2,1H3
InChIKeyMRIPQGDNNGKHIZ-UHFFFAOYSA-N
MW505.89 g/mol
LogP6.72
Rot. Bonds9

About 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride

2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride (PubChem CID 87072277) has the molecular formula C24H22ClF6NO2 and a molecular weight of 505.89 g/mol. Its IUPAC name is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride.

Molecular Properties

Compound Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride
PubChem CID87072277
Molecular FormulaC24H22ClF6NO2
Molecular Weight505.89 g/mol
Exact Mass505.12
IUPAC Name2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride
SMILESCC(C(=O)Cl)c1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)C2CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H22ClF6NO2/c1-13(22(25)34)15-8-16(10-19(9-15)24(29,30)31)20-5-4-18(23(26,27)28)11-17(20)12-32-7-6-21(33)14-2-3-14/h4-5,8-11,13-14,32H,2-3,6-7,12H2,1H3
InChIKeyMRIPQGDNNGKHIZ-UHFFFAOYSA-N
XLogP6.72
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.89
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride?
The IUPAC name of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride (CID 87072277) is 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride.
What is the SMILES notation for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride?
The canonical SMILES for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride is CC(C(=O)Cl)c1cc(-c2ccc(C(F)(F)F)cc2CNCCC(=O)C2CC2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride?
The InChIKey is MRIPQGDNNGKHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF6NO2/c1-13(22(25)34)15-8-16(10-19(9-15)24(29,30)31)20-5-4-18(23(26,27)28)11-17(20)12-32-7-6-21(33)14-2-3-14/h4-5,8-11,13-14,32H,2-3,6-7,12H2,1H3.
What are the key properties of 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride?
2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride has a molecular weight of 505.89 g/mol, XLogP of 6.72, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[(3-cyclopropyl-3-oxopropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)phenyl]propanoyl chloride is sourced from PubChem (CID 87072277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).