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;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide

C28H44Cl2FN3O3 — CID 143648460

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;2,2-dimethylpropane;N-(3-hydroxypropyl)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.CC(C)(C)C.O=CNCCCO
InChIInChI=1S/C19H23Cl2FN2O.C5H12.C4H9NO2/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;1-5(2,3)4;6-3-1-2-5-4-7/h3-5,7-10,13,15-16,23H,1,6,11-12H2,2H3,(H,24,25);1-4H3;4,6H,1-3H2,(H,5,7)/b5-4-,9-8+,14-10+,17-7+,19-18-;;/t15-,16+;;/m0../s1
InChIKeyHECBVXXHIYTZBE-OHCOEHJGSA-N
MW560.58 g/mol
LogP5.87
Rot. Bonds13

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;2,2-dimethylpropane;N-(3-hydroxypropyl)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;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide (PubChem CID 143648460) has the molecular formula C28H44Cl2FN3O3 and a molecular weight of 560.58 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;2,2-dimethylpropane;N-(3-hydroxypropyl)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;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide
PubChem CID143648460
Molecular FormulaC28H44Cl2FN3O3
Molecular Weight560.58 g/mol
Exact Mass559.27
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;2,2-dimethylpropane;N-(3-hydroxypropyl)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.CC(C)(C)C.O=CNCCCO
InChIInChI=1S/C19H23Cl2FN2O.C5H12.C4H9NO2/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;1-5(2,3)4;6-3-1-2-5-4-7/h3-5,7-10,13,15-16,23H,1,6,11-12H2,2H3,(H,24,25);1-4H3;4,6H,1-3H2,(H,5,7)/b5-4-,9-8+,14-10+,17-7+,19-18-;;/t15-,16+;;/m0../s1
InChIKeyHECBVXXHIYTZBE-OHCOEHJGSA-N
XLogP5.87
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.58
LogP ≤ 55.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}

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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;2,2-dimethylpropane;N-(3-hydroxypropyl)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;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide (CID 143648460) 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;2,2-dimethylpropane;N-(3-hydroxypropyl)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;2,2-dimethylpropane;N-(3-hydroxypropyl)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;2,2-dimethylpropane;N-(3-hydroxypropyl)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.CC(C)(C)C.O=CNCCCO.
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;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide?
The InChIKey is HECBVXXHIYTZBE-OHCOEHJGSA-N. The full InChI is InChI=1S/C19H23Cl2FN2O.C5H12.C4H9NO2/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;1-5(2,3)4;6-3-1-2-5-4-7/h3-5,7-10,13,15-16,23H,1,6,11-12H2,2H3,(H,24,25);1-4H3;4,6H,1-3H2,(H,5,7)/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;2,2-dimethylpropane;N-(3-hydroxypropyl)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;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide has a molecular weight of 560.58 g/mol, XLogP of 5.87, 13 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-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide is sourced from PubChem (CID 143648460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).