N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide

C28H43Cl2F2N3O2 — CID 143648513

IUPACN-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide
SMILESC=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.CCCNC=O.C[C@@H]1CNC[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C11H13ClFN.C8H9ClFNO.C5H12.C4H9NO/c1-7-5-14-6-9(7)8-3-2-4-10(12)11(8)13;1-3-8(10)7(9)4-6(2)11-5-12;1-5(2,3)4;1-2-3-5-4-6/h2-4,7,9,14H,5-6H2,1H3;3-5H,1H2,2H3,(H,11,12);1-4H3;4H,2-3H2,1H3,(H,5,6)/b;6-4+,8-7-;;/t7-,9+;;;/m1.../s1
InChIKeyJZPOHZSDAYONPZ-HSRAYDGDSA-N
MW562.57 g/mol
LogP7.24
Rot. Bonds8

About N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide

N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide (PubChem CID 143648513) has the molecular formula C28H43Cl2F2N3O2 and a molecular weight of 562.57 g/mol. Its IUPAC name is N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide.

Molecular Properties

Compound NameN-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide
PubChem CID143648513
Molecular FormulaC28H43Cl2F2N3O2
Molecular Weight562.57 g/mol
Exact Mass561.27
IUPAC NameN-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide
SMILESC=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.CCCNC=O.C[C@@H]1CNC[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C11H13ClFN.C8H9ClFNO.C5H12.C4H9NO/c1-7-5-14-6-9(7)8-3-2-4-10(12)11(8)13;1-3-8(10)7(9)4-6(2)11-5-12;1-5(2,3)4;1-2-3-5-4-6/h2-4,7,9,14H,5-6H2,1H3;3-5H,1H2,2H3,(H,11,12);1-4H3;4H,2-3H2,1H3,(H,5,6)/b;6-4+,8-7-;;/t7-,9+;;;/m1.../s1
InChIKeyJZPOHZSDAYONPZ-HSRAYDGDSA-N
XLogP7.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide?
The IUPAC name of N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide (CID 143648513) is N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide.
What is the SMILES notation for N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide?
The canonical SMILES for N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide is C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.CCCNC=O.C[C@@H]1CNC[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide?
The InChIKey is JZPOHZSDAYONPZ-HSRAYDGDSA-N. The full InChI is InChI=1S/C11H13ClFN.C8H9ClFNO.C5H12.C4H9NO/c1-7-5-14-6-9(7)8-3-2-4-10(12)11(8)13;1-3-8(10)7(9)4-6(2)11-5-12;1-5(2,3)4;1-2-3-5-4-6/h2-4,7,9,14H,5-6H2,1H3;3-5H,1H2,2H3,(H,11,12);1-4H3;4H,2-3H2,1H3,(H,5,6)/b;6-4+,8-7-;;/t7-,9+;;;/m1.../s1.
What are the key properties of N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide?
N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide has a molecular weight of 562.57 g/mol, XLogP of 7.24, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide is sourced from PubChem (CID 143648513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).