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

C25H25F2N3O — CID 56979476

IUPAC3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1ncc[nH]1
InChIInChI=1S/C25H25F2N3O/c26-21-7-3-5-18(15-21)25(19-6-4-8-22(27)16-19)17-20(25)10-11-24(31)30-12-2-1-9-23-28-13-14-29-23/h3-8,10-11,13-16,20H,1-2,9,12,17H2,(H,28,29)(H,30,31)/t20-/m1/s1
InChIKeyFRPVEQRMQLXLDF-HXUWFJFHSA-N
MW421.49 g/mol
LogP4.69
Rot. Bonds9

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

3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide (PubChem CID 56979476) has the molecular formula C25H25F2N3O and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide.

Molecular Properties

Compound Name3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
PubChem CID56979476
Molecular FormulaC25H25F2N3O
Molecular Weight421.49 g/mol
Exact Mass421.20
IUPAC Name3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1ncc[nH]1
InChIInChI=1S/C25H25F2N3O/c26-21-7-3-5-18(15-21)25(19-6-4-8-22(27)16-19)17-20(25)10-11-24(31)30-12-2-1-9-23-28-13-14-29-23/h3-8,10-11,13-16,20H,1-2,9,12,17H2,(H,28,29)(H,30,31)/t20-/m1/s1
InChIKeyFRPVEQRMQLXLDF-HXUWFJFHSA-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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Related Compounds

(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 22840563
3-[(1S)-2,2-diphenylcyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 57248764
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide
CID 22840510
3-[(1S)-2,2-diphenylcyclopropyl]-N-(4-pyridazin-3-ylbutyl)prop-2-enamide
CID 57010881
(Z)-3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]prop-2-enoic acid
CID 14347553
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
3-fluoro-N-[2-(1H-imidazol-2-yl)ethyl]benzamide
CID 115620189
3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-(2H-pyrrol-3-yl)pentan-2-yl]prop-2-enamide
CID 56986999
3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(2S)-5-thiophen-3-ylpentan-2-yl]prop-2-enamide
CID 57080889
4-fluoro-N-[3-[3-(1H-imidazol-2-yl)propylamino]-3-oxopropyl]benzamide
CID 135115730

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The IUPAC name of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide (CID 56979476) is 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide.
What is the SMILES notation for 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The canonical SMILES for 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide is O=C(C=C[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1ncc[nH]1.
What is the InChIKey of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
The InChIKey is FRPVEQRMQLXLDF-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H25F2N3O/c26-21-7-3-5-18(15-21)25(19-6-4-8-22(27)16-19)17-20(25)10-11-24(31)30-12-2-1-9-23-28-13-14-29-23/h3-8,10-11,13-16,20H,1-2,9,12,17H2,(H,28,29)(H,30,31)/t20-/m1/s1.
What are the key properties of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide?
3-[(1S)-2,2-bis(3-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 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide is sourced from PubChem (CID 56979476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).