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

C19H22Cl2F2N2O — CID 143648255

IUPACN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
SMILESC=C(F)/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/C19H22Cl2F2N2O/c1-13(25-12-26)9-18(21)19(23)8-7-16-11-24-10-15(16)5-3-4-6-17(20)14(2)22/h3-4,6-9,12,15-16,24H,2,5,10-11H2,1H3,(H,25,26)/b4-3-,8-7+,13-9+,17-6+,19-18-/t15-,16+/m0/s1
InChIKeyAKWDEUDXVHOTHS-HCIWGSSXSA-N
MW403.30 g/mol
LogP5.00
Rot. Bonds9

About N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-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-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide (PubChem CID 143648255) has the molecular formula C19H22Cl2F2N2O and a molecular weight of 403.30 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-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-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
PubChem CID143648255
Molecular FormulaC19H22Cl2F2N2O
Molecular Weight403.30 g/mol
Exact Mass402.11
IUPAC NameN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
SMILESC=C(F)/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/C19H22Cl2F2N2O/c1-13(25-12-26)9-18(21)19(23)8-7-16-11-24-10-15(16)5-3-4-6-17(20)14(2)22/h3-4,6-9,12,15-16,24H,2,5,10-11H2,1H3,(H,25,26)/b4-3-,8-7+,13-9+,17-6+,19-18-/t15-,16+/m0/s1
InChIKeyAKWDEUDXVHOTHS-HCIWGSSXSA-N
XLogP5.00
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.30
LogP ≤ 55.00
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-chloro-6-fluorohepta-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-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide (CID 143648255) is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-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-chloro-6-fluorohepta-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-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide is C=C(F)/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-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide?
The InChIKey is AKWDEUDXVHOTHS-HCIWGSSXSA-N. The full InChI is InChI=1S/C19H22Cl2F2N2O/c1-13(25-12-26)9-18(21)19(23)8-7-16-11-24-10-15(16)5-3-4-6-17(20)14(2)22/h3-4,6-9,12,15-16,24H,2,5,10-11H2,1H3,(H,25,26)/b4-3-,8-7+,13-9+,17-6+,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-chloro-6-fluorohepta-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-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide has a molecular weight of 403.30 g/mol, XLogP of 5.00, 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-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 143648255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).