(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide

C25H25F2N3O — CID 22840563

IUPAC(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
SMILESO=C(/C=C/[C@@H]1CC1(c1ccc(F)cc1)c1ccc(F)cc1)NCCCCc1ncc[nH]1
InChIInChI=1S/C25H25F2N3O/c26-21-9-4-18(5-10-21)25(19-6-11-22(27)12-7-19)17-20(25)8-13-24(31)30-14-2-1-3-23-28-15-16-29-23/h4-13,15-16,20H,1-3,14,17H2,(H,28,29)(H,30,31)/b13-8+/t20-/m1/s1
InChIKeyQKJULDSTDRXWJB-ZTVSIKPCSA-N
MW421.49 g/mol
LogP4.69
Rot. Bonds9

About (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide

(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide (PubChem CID 22840563) has the molecular formula C25H25F2N3O and a molecular weight of 421.49 g/mol. Its IUPAC name is (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
PubChem CID22840563
Molecular FormulaC25H25F2N3O
Molecular Weight421.49 g/mol
Exact Mass421.20
IUPAC Name(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
SMILESO=C(/C=C/[C@@H]1CC1(c1ccc(F)cc1)c1ccc(F)cc1)NCCCCc1ncc[nH]1
InChIInChI=1S/C25H25F2N3O/c26-21-9-4-18(5-10-21)25(19-6-11-22(27)12-7-19)17-20(25)8-13-24(31)30-14-2-1-3-23-28-15-16-29-23/h4-13,15-16,20H,1-3,14,17H2,(H,28,29)(H,30,31)/b13-8+/t20-/m1/s1
InChIKeyQKJULDSTDRXWJB-ZTVSIKPCSA-N
XLogP4.69
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide (CID 22840563) is (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide is O=C(/C=C/[C@@H]1CC1(c1ccc(F)cc1)c1ccc(F)cc1)NCCCCc1ncc[nH]1.
What is the InChIKey of (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The InChIKey is QKJULDSTDRXWJB-ZTVSIKPCSA-N. The full InChI is InChI=1S/C25H25F2N3O/c26-21-9-4-18(5-10-21)25(19-6-11-22(27)12-7-19)17-20(25)8-13-24(31)30-14-2-1-3-23-28-15-16-29-23/h4-13,15-16,20H,1-3,14,17H2,(H,28,29)(H,30,31)/b13-8+/t20-/m1/s1.
What are the key properties of (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide has a molecular weight of 421.49 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide is sourced from PubChem (CID 22840563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).