N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide

C34H58Cl2FN3O3 — CID 143648447

About N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide

N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide (PubChem CID 143648447) has the molecular formula C34H58Cl2FN3O3 and a molecular weight of 646.76 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide.

Molecular Properties

• Compound Name: N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide
• PubChem CID: 143648447
• Molecular Formula: C34H58Cl2FN3O3
• Molecular Weight: 646.76 g/mol
• Exact Mass: 645.38
• IUPAC Name: N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide
• SMILES: C/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=O.C=C/C(Cl)=C\C=C/C.CC(C)(C)C.CCNC=O.C[C@H]1CC[C@@H](O)C1
• InChI: InChI=1S/C13H18ClFN2O.C7H9Cl.C6H12O.C5H12.C3H7NO/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18;1-3-5-6-7(8)4-2;1-5-2-3-6(7)4-5;1-5(2,3)4;1-2-4-3-5/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18);3-6H,2H2,1H3;5-7H,2-4H2,1H3;1-4H3;3H,2H2,1H3,(H,4,5)/b4-3+,10-5+,13-12-;5-3-,7-6+;;;/t9-,11+;;5-,6+;;/m0.0../s1
• InChIKey: QKPQBSLPSOROEC-RQEKHQRTSA-N
• XLogP: 8.31
• TPSA: 90.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.76
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide?

The IUPAC name of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide (CID 143648447) is N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide.

What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide?

The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide is C/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=O.C=C/C(Cl)=C\C=C/C.CC(C)(C)C.CCNC=O.C[C@H]1CC[C@@H](O)C1.

What is the InChIKey of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide?

The InChIKey is QKPQBSLPSOROEC-RQEKHQRTSA-N. The full InChI is InChI=1S/C13H18ClFN2O.C7H9Cl.C6H12O.C5H12.C3H7NO/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18;1-3-5-6-7(8)4-2;1-5-2-3-6(7)4-5;1-5(2,3)4;1-2-4-3-5/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18);3-6H,2H2,1H3;5-7H,2-4H2,1H3;1-4H3;3H,2H2,1H3,(H,4,5)/b4-3+,10-5+,13-12-;5-3-,7-6+;;;/t9-,11+;;5-,6+;;/m0.0../s1.

What are the key properties of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide?

N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide has a molecular weight of 646.76 g/mol, XLogP of 8.31, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;cis-(1R,3S)-3-methylcyclopentan-1-ol;2,2-dimethylpropane;N-ethylformamide is sourced from PubChem (CID 143648447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).