(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide

C27H24F2N2O — CID 22840510

IUPAC(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide
SMILESO=C(/C=C/[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCC/C=C/c1cccnc1
InChIInChI=1S/C27H24F2N2O/c28-24-10-3-8-21(16-24)27(22-9-4-11-25(29)17-22)18-23(27)12-13-26(32)31-15-2-1-6-20-7-5-14-30-19-20/h1,3-14,16-17,19,23H,2,15,18H2,(H,31,32)/b6-1+,13-12+/t23-/m1/s1
InChIKeyJJMYTMWJEVUBMI-JLZIQIIOSA-N
MW430.50 g/mol
LogP5.44
Rot. Bonds8

About (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide

(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide (PubChem CID 22840510) has the molecular formula C27H24F2N2O and a molecular weight of 430.50 g/mol. Its IUPAC name is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide
PubChem CID22840510
Molecular FormulaC27H24F2N2O
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide
SMILESO=C(/C=C/[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCC/C=C/c1cccnc1
InChIInChI=1S/C27H24F2N2O/c28-24-10-3-8-21(16-24)27(22-9-4-11-25(29)17-22)18-23(27)12-13-26(32)31-15-2-1-6-20-7-5-14-30-19-20/h1,3-14,16-17,19,23H,2,15,18H2,(H,31,32)/b6-1+,13-12+/t23-/m1/s1
InChIKeyJJMYTMWJEVUBMI-JLZIQIIOSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.44
H-Bond Donors ≤ 51
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

3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 57188979
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 56979476
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
CID 22840508
(Z)-3-[(1R)-2,2-bis(3-fluorophenyl)cyclopropyl]prop-2-enoic acid
CID 14347553
(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580063
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502119
(E)-N-[4-(3-fluorophenyl)oxan-4-yl]-3-pyridin-3-ylprop-2-enamide
CID 75407979
3-pyridin-3-yl-N-(3-sulfonylpropyl)prop-2-enamide
CID 173201309
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide?
The IUPAC name of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide (CID 22840510) is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide is O=C(/C=C/[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCC/C=C/c1cccnc1.
What is the InChIKey of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide?
The InChIKey is JJMYTMWJEVUBMI-JLZIQIIOSA-N. The full InChI is InChI=1S/C27H24F2N2O/c28-24-10-3-8-21(16-24)27(22-9-4-11-25(29)17-22)18-23(27)12-13-26(32)31-15-2-1-6-20-7-5-14-30-19-20/h1,3-14,16-17,19,23H,2,15,18H2,(H,31,32)/b6-1+,13-12+/t23-/m1/s1.
What are the key properties of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide?
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide has a molecular weight of 430.50 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[(E)-4-pyridin-3-ylbut-3-enyl]prop-2-enamide is sourced from PubChem (CID 22840510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).