(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide

C28H28F2N2O — CID 22840508

IUPAC(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
SMILESCc1ccc(CCCCNC(=O)/C=C/[C@@H]2CC2(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C28H28F2N2O/c1-20-11-12-21(19-32-20)6-2-3-15-31-27(33)14-13-24-18-28(24,22-7-4-9-25(29)16-22)23-8-5-10-26(30)17-23/h4-5,7-14,16-17,19,24H,2-3,6,15,18H2,1H3,(H,31,33)/b14-13+/t24-/m1/s1
InChIKeyWPMGMCGCTWRHFT-XIQMRYHBSA-N
MW446.54 g/mol
LogP5.67
Rot. Bonds9

About (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide

(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide (PubChem CID 22840508) has the molecular formula C28H28F2N2O and a molecular weight of 446.54 g/mol. Its IUPAC name is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
PubChem CID22840508
Molecular FormulaC28H28F2N2O
Molecular Weight446.54 g/mol
Exact Mass446.22
IUPAC Name(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide
SMILESCc1ccc(CCCCNC(=O)/C=C/[C@@H]2CC2(c2cccc(F)c2)c2cccc(F)c2)cn1
InChIInChI=1S/C28H28F2N2O/c1-20-11-12-21(19-32-20)6-2-3-15-31-27(33)14-13-24-18-28(24,22-7-4-9-25(29)16-22)23-8-5-10-26(30)17-23/h4-5,7-14,16-17,19,24H,2-3,6,15,18H2,1H3,(H,31,33)/b14-13+/t24-/m1/s1
InChIKeyWPMGMCGCTWRHFT-XIQMRYHBSA-N
XLogP5.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.67
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide?
The IUPAC name of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide (CID 22840508) is (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide?
The canonical SMILES for (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide is Cc1ccc(CCCCNC(=O)/C=C/[C@@H]2CC2(c2cccc(F)c2)c2cccc(F)c2)cn1.
What is the InChIKey of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide?
The InChIKey is WPMGMCGCTWRHFT-XIQMRYHBSA-N. The full InChI is InChI=1S/C28H28F2N2O/c1-20-11-12-21(19-32-20)6-2-3-15-31-27(33)14-13-24-18-28(24,22-7-4-9-25(29)16-22)23-8-5-10-26(30)17-23/h4-5,7-14,16-17,19,24H,2-3,6,15,18H2,1H3,(H,31,33)/b14-13+/t24-/m1/s1.
What are the key properties of (E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide?
(E)-3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide has a molecular weight of 446.54 g/mol, XLogP of 5.67, 9 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-[4-(6-methyl-3-pyridinyl)butyl]prop-2-enamide is sourced from PubChem (CID 22840508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).