(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate

C24H24F3N2O4- — CID 58586036

IUPAC(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate
SMILESNc1cccc(Oc2ccc(/C=C(\NC(=O)CCC3CCCC3)C(=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)22-18(28)6-3-7-20(22)33-17-11-8-16(9-12-17)14-19(23(31)32)29-21(30)13-10-15-4-1-2-5-15/h3,6-9,11-12,14-15H,1-2,4-5,10,13,28H2,(H,29,30)(H,31,32)/p-1/b19-14-
InChIKeyGFAGDTKZTZRHLP-RGEXLXHISA-M
MW461.46 g/mol
LogP4.26
Rot. Bonds8

About (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate

(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate (PubChem CID 58586036) has the molecular formula C24H24F3N2O4- and a molecular weight of 461.46 g/mol. Its IUPAC name is (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate.

Molecular Properties

Compound Name(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate
PubChem CID58586036
Molecular FormulaC24H24F3N2O4-
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC Name(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate
SMILESNc1cccc(Oc2ccc(/C=C(\NC(=O)CCC3CCCC3)C(=O)[O-])cc2)c1C(F)(F)F
InChIInChI=1S/C24H25F3N2O4/c25-24(26,27)22-18(28)6-3-7-20(22)33-17-11-8-16(9-12-17)14-19(23(31)32)29-21(30)13-10-15-4-1-2-5-15/h3,6-9,11-12,14-15H,1-2,4-5,10,13,28H2,(H,29,30)(H,31,32)/p-1/b19-14-
InChIKeyGFAGDTKZTZRHLP-RGEXLXHISA-M
XLogP4.26
TPSA104.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate?
The IUPAC name of (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate (CID 58586036) is (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate.
What is the SMILES notation for (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate?
The canonical SMILES for (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate is Nc1cccc(Oc2ccc(/C=C(\NC(=O)CCC3CCCC3)C(=O)[O-])cc2)c1C(F)(F)F.
What is the InChIKey of (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate?
The InChIKey is GFAGDTKZTZRHLP-RGEXLXHISA-M. The full InChI is InChI=1S/C24H25F3N2O4/c25-24(26,27)22-18(28)6-3-7-20(22)33-17-11-8-16(9-12-17)14-19(23(31)32)29-21(30)13-10-15-4-1-2-5-15/h3,6-9,11-12,14-15H,1-2,4-5,10,13,28H2,(H,29,30)(H,31,32)/p-1/b19-14-.
What are the key properties of (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate?
(Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate has a molecular weight of 461.46 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[3-amino-2-(trifluoromethyl)phenoxy]phenyl]-2-(3-cyclopentylpropanoylamino)prop-2-enoate is sourced from PubChem (CID 58586036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).