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

C27H26F2N2O — CID 57188979

IUPAC3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnc1
InChIInChI=1S/C27H26F2N2O/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/h3-5,7-14,16-17,19,23H,1-2,6,15,18H2,(H,31,32)/t23-/m1/s1
InChIKeyRXPJDRIJOKKUQN-HSZRJFAPSA-N
MW432.51 g/mol
LogP5.36
Rot. Bonds9

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

3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide (PubChem CID 57188979) has the molecular formula C27H26F2N2O and a molecular weight of 432.51 g/mol. Its IUPAC name is 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide.

Molecular Properties

Compound Name3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
PubChem CID57188979
Molecular FormulaC27H26F2N2O
Molecular Weight432.51 g/mol
Exact Mass432.20
IUPAC Name3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
SMILESO=C(C=C[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnc1
InChIInChI=1S/C27H26F2N2O/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/h3-5,7-14,16-17,19,23H,1-2,6,15,18H2,(H,31,32)/t23-/m1/s1
InChIKeyRXPJDRIJOKKUQN-HSZRJFAPSA-N
XLogP5.36
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.36
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

(E)-3-(2,2-diphenylcyclopropyl)-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 14347611
(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-bis(3-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 56979476
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(4-pyrimidin-5-ylbutyl)prop-2-enamide
CID 22840518
(E)-3-[(1S)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-(3-pyridin-4-ylpropyl)prop-2-enamide
CID 22840511
(E)-3-[(1R)-2,2-bis(3-methoxyphenyl)cyclopropyl]-N-[(2S)-5-pyridin-3-ylpentan-2-yl]prop-2-enamide
CID 86742538
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
3-[(1S,2S)-2-pentyl-2-thiophen-3-ylcyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide
CID 22840497
(E)-3-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-[4-(1H-imidazol-2-yl)butyl]prop-2-enamide
CID 22840563
2-[(1S)-2,2-bis(4-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)acetamide
CID 54241832

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The IUPAC name of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide (CID 57188979) is 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide.
What is the SMILES notation for 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The canonical SMILES for 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide is O=C(C=C[C@@H]1CC1(c1cccc(F)c1)c1cccc(F)c1)NCCCCc1cccnc1.
What is the InChIKey of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
The InChIKey is RXPJDRIJOKKUQN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H26F2N2O/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/h3-5,7-14,16-17,19,23H,1-2,6,15,18H2,(H,31,32)/t23-/m1/s1.
What are the key properties of 3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide?
3-[(1S)-2,2-bis(3-fluorophenyl)cyclopropyl]-N-(4-pyridin-3-ylbutyl)prop-2-enamide has a molecular weight of 432.51 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 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-pyridin-3-ylbutyl)prop-2-enamide is sourced from PubChem (CID 57188979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).