(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide

C25H30F2N2O — CID 59031326

IUPAC(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
SMILESCc1cc(-c2ccc(NC3CCCC3)cc2F)c(C)cc1/C=C(/F)C(=O)NC(C)C
InChIInChI=1S/C25H30F2N2O/c1-15(2)28-25(30)24(27)13-18-11-17(4)22(12-16(18)3)21-10-9-20(14-23(21)26)29-19-7-5-6-8-19/h9-15,19,29H,5-8H2,1-4H3,(H,28,30)/b24-13+
InChIKeyGNWJXMOLAGNZRS-ZMOGYAJESA-N
MW412.52 g/mol
LogP6.30
Rot. Bonds6

About (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide

(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide (PubChem CID 59031326) has the molecular formula C25H30F2N2O and a molecular weight of 412.52 g/mol. Its IUPAC name is (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
PubChem CID59031326
Molecular FormulaC25H30F2N2O
Molecular Weight412.52 g/mol
Exact Mass412.23
IUPAC Name(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide
SMILESCc1cc(-c2ccc(NC3CCCC3)cc2F)c(C)cc1/C=C(/F)C(=O)NC(C)C
InChIInChI=1S/C25H30F2N2O/c1-15(2)28-25(30)24(27)13-18-11-17(4)22(12-16(18)3)21-10-9-20(14-23(21)26)29-19-7-5-6-8-19/h9-15,19,29H,5-8H2,1-4H3,(H,28,30)/b24-13+
InChIKeyGNWJXMOLAGNZRS-ZMOGYAJESA-N
XLogP6.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.52
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide (CID 59031326) is (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide is Cc1cc(-c2ccc(NC3CCCC3)cc2F)c(C)cc1/C=C(/F)C(=O)NC(C)C.
What is the InChIKey of (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
The InChIKey is GNWJXMOLAGNZRS-ZMOGYAJESA-N. The full InChI is InChI=1S/C25H30F2N2O/c1-15(2)28-25(30)24(27)13-18-11-17(4)22(12-16(18)3)21-10-9-20(14-23(21)26)29-19-7-5-6-8-19/h9-15,19,29H,5-8H2,1-4H3,(H,28,30)/b24-13+.
What are the key properties of (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide?
(E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide has a molecular weight of 412.52 g/mol, XLogP of 6.30, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-(cyclopentylamino)-2-fluorophenyl]-2,5-dimethylphenyl]-2-fluoro-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).