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

C19H23Cl2FN2O — CID 143648290

IUPACN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(Cl)=C\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C19H23Cl2FN2O/c1-3-17(20)7-5-4-6-15-11-23-12-16(15)8-9-19(22)18(21)10-14(2)24-13-25/h3-5,7-10,13,15-16,23H,1,6,11-12H2,2H3,(H,24,25)/b5-4-,9-8+,14-10+,17-7+,19-18-/t15-,16+/m0/s1
InChIKeyPIQLPJWLFNXPQM-SERGXXEFSA-N
MW385.31 g/mol
LogP4.70
Rot. Bonds9

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

N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide (PubChem CID 143648290) has the molecular formula C19H23Cl2FN2O and a molecular weight of 385.31 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
PubChem CID143648290
Molecular FormulaC19H23Cl2FN2O
Molecular Weight385.31 g/mol
Exact Mass384.12
IUPAC NameN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(Cl)=C\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C19H23Cl2FN2O/c1-3-17(20)7-5-4-6-15-11-23-12-16(15)8-9-19(22)18(21)10-14(2)24-13-25/h3-5,7-10,13,15-16,23H,1,6,11-12H2,2H3,(H,24,25)/b5-4-,9-8+,14-10+,17-7+,19-18-/t15-,16+/m0/s1
InChIKeyPIQLPJWLFNXPQM-SERGXXEFSA-N
XLogP4.70
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.70
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
The IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide (CID 143648290) is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide.
What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide is C=C/C(Cl)=C\C=C/C[C@H]1CNC[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-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
The InChIKey is PIQLPJWLFNXPQM-SERGXXEFSA-N. The full InChI is InChI=1S/C19H23Cl2FN2O/c1-3-17(20)7-5-4-6-15-11-23-12-16(15)8-9-19(22)18(21)10-14(2)24-13-25/h3-5,7-10,13,15-16,23H,1,6,11-12H2,2H3,(H,24,25)/b5-4-,9-8+,14-10+,17-7+,19-18-/t15-,16+/m0/s1.
What are the key properties of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide has a molecular weight of 385.31 g/mol, XLogP of 4.70, 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-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 143648290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).