N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide

C20H24Cl2F2N2O — CID 143648316

IUPACN-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
SMILESC=C(F)/C(Cl)=C\C=C/C[C@H]1CN[C@H](C)[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C20H24Cl2F2N2O/c1-13(26-12-27)10-19(22)20(24)9-8-17-15(3)25-11-16(17)6-4-5-7-18(21)14(2)23/h4-5,7-10,12,15-17,25H,2,6,11H2,1,3H3,(H,26,27)/b5-4-,9-8+,13-10+,18-7+,20-19-/t15-,16+,17-/m1/s1
InChIKeyOZFKAOHPGMHAIM-OQLHHXKXSA-N
MW417.33 g/mol
LogP5.39
Rot. Bonds9

About N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide

N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide (PubChem CID 143648316) has the molecular formula C20H24Cl2F2N2O and a molecular weight of 417.33 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
PubChem CID143648316
Molecular FormulaC20H24Cl2F2N2O
Molecular Weight417.33 g/mol
Exact Mass416.12
IUPAC NameN-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
SMILESC=C(F)/C(Cl)=C\C=C/C[C@H]1CN[C@H](C)[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C20H24Cl2F2N2O/c1-13(26-12-27)10-19(22)20(24)9-8-17-15(3)25-11-16(17)6-4-5-7-18(21)14(2)23/h4-5,7-10,12,15-17,25H,2,6,11H2,1,3H3,(H,26,27)/b5-4-,9-8+,13-10+,18-7+,20-19-/t15-,16+,17-/m1/s1
InChIKeyOZFKAOHPGMHAIM-OQLHHXKXSA-N
XLogP5.39
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
The IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide (CID 143648316) is N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide.
What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide is C=C(F)/C(Cl)=C\C=C/C[C@H]1CN[C@H](C)[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.
What is the InChIKey of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
The InChIKey is OZFKAOHPGMHAIM-OQLHHXKXSA-N. The full InChI is InChI=1S/C20H24Cl2F2N2O/c1-13(26-12-27)10-19(22)20(24)9-8-17-15(3)25-11-16(17)6-4-5-7-18(21)14(2)23/h4-5,7-10,12,15-17,25H,2,6,11H2,1,3H3,(H,26,27)/b5-4-,9-8+,13-10+,18-7+,20-19-/t15-,16+,17-/m1/s1.
What are the key properties of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide has a molecular weight of 417.33 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 143648316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).