[1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate

C28H29F4NO2 — CID 57234544

IUPAC[1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate
SMILESCc1ccc(F)c(CC(CC(OC(=O)Cc2ccccc2)N(C)C)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C28H29F4NO2/c1-19-13-14-25(29)22(15-19)17-21(23-11-7-8-12-24(23)28(30,31)32)18-26(33(2)3)35-27(34)16-20-9-5-4-6-10-20/h4-15,21,26H,16-18H2,1-3H3
InChIKeyPBTLHDRRAYKRQO-UHFFFAOYSA-N
MW487.54 g/mol
LogP6.54
Rot. Bonds9

About [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate

[1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate (PubChem CID 57234544) has the molecular formula C28H29F4NO2 and a molecular weight of 487.54 g/mol. Its IUPAC name is [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate.

Molecular Properties

Compound Name[1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate
PubChem CID57234544
Molecular FormulaC28H29F4NO2
Molecular Weight487.54 g/mol
Exact Mass487.21
IUPAC Name[1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate
SMILESCc1ccc(F)c(CC(CC(OC(=O)Cc2ccccc2)N(C)C)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C28H29F4NO2/c1-19-13-14-25(29)22(15-19)17-21(23-11-7-8-12-24(23)28(30,31)32)18-26(33(2)3)35-27(34)16-20-9-5-4-6-10-20/h4-15,21,26H,16-18H2,1-3H3
InChIKeyPBTLHDRRAYKRQO-UHFFFAOYSA-N
XLogP6.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.54
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate?
The IUPAC name of [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate (CID 57234544) is [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate.
What is the SMILES notation for [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate?
The canonical SMILES for [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate is Cc1ccc(F)c(CC(CC(OC(=O)Cc2ccccc2)N(C)C)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate?
The InChIKey is PBTLHDRRAYKRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F4NO2/c1-19-13-14-25(29)22(15-19)17-21(23-11-7-8-12-24(23)28(30,31)32)18-26(33(2)3)35-27(34)16-20-9-5-4-6-10-20/h4-15,21,26H,16-18H2,1-3H3.
What are the key properties of [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate?
[1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate has a molecular weight of 487.54 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylamino)-4-(2-fluoro-5-methylphenyl)-3-[2-(trifluoromethyl)phenyl]butyl] 2-phenylacetate is sourced from PubChem (CID 57234544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).