N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide

C31H48Cl2F2N4O3 — CID 143648403

About N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide

N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide (PubChem CID 143648403) has the molecular formula C31H48Cl2F2N4O3 and a molecular weight of 633.65 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide.

Molecular Properties

• Compound Name: N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide
• PubChem CID: 143648403
• Molecular Formula: C31H48Cl2F2N4O3
• Molecular Weight: 633.65 g/mol
• Exact Mass: 632.31
• IUPAC Name: N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide
• SMILES: C=C/C(Cl)=C(F)\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.O=CNCCN1CCC(O)C1
• InChI: InChI=1S/C19H22Cl2F2N2O.C7H14N2O2.C5H12/c1-3-16(20)18(22)6-4-5-14-10-24-11-15(14)7-8-19(23)17(21)9-13(2)25-12-26;10-6-8-2-4-9-3-1-7(11)5-9;1-5(2,3)4/h3-4,6-9,12,14-15,24H,1,5,10-11H2,2H3,(H,25,26);6-7,11H,1-5H2,(H,8,10);1-4H3/b6-4-,8-7+,13-9+,18-16-,19-17-;;/t14-,15+;;/m0../s1
• InChIKey: RAQXDYSFRWBHEX-CZVBBLKYSA-N
• XLogP: 5.85
• TPSA: 93.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide?

The IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide (CID 143648403) is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide.

What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide?

The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide is C=C/C(Cl)=C(F)\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.O=CNCCN1CCC(O)C1.

What is the InChIKey of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide?

The InChIKey is RAQXDYSFRWBHEX-CZVBBLKYSA-N. The full InChI is InChI=1S/C19H22Cl2F2N2O.C7H14N2O2.C5H12/c1-3-16(20)18(22)6-4-5-14-10-24-11-15(14)7-8-19(23)17(21)9-13(2)25-12-26;10-6-8-2-4-9-3-1-7(11)5-9;1-5(2,3)4/h3-4,6-9,12,14-15,24H,1,5,10-11H2,2H3,(H,25,26);6-7,11H,1-5H2,(H,8,10);1-4H3/b6-4-,8-7+,13-9+,18-16-,19-17-;;/t14-,15+;;/m0../s1.

What are the key properties of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide?

N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide has a molecular weight of 633.65 g/mol, XLogP of 5.85, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide is sourced from PubChem (CID 143648403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).