N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide

C27H44Cl2FN3O2 — CID 143648538

IUPACN-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide
SMILESC/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=O.C=C/C(Cl)=C\C=C/C.CC(C)(C)C.CNC=O
InChIInChI=1S/C13H18ClFN2O.C7H9Cl.C5H12.C2H5NO/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18;1-3-5-6-7(8)4-2;1-5(2,3)4;1-3-2-4/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18);3-6H,2H2,1H3;1-4H3;2H,1H3,(H,3,4)/b4-3+,10-5+,13-12-;5-3-,7-6+;;/t9-,11+;;;/m0.../s1
InChIKeyMFMRFAGVICBRSU-SVMPCHSNSA-N
MW532.57 g/mol
LogP6.75
Rot. Bonds8

About N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide

N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide (PubChem CID 143648538) has the molecular formula C27H44Cl2FN3O2 and a molecular weight of 532.57 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide
PubChem CID143648538
Molecular FormulaC27H44Cl2FN3O2
Molecular Weight532.57 g/mol
Exact Mass531.28
IUPAC NameN-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide
SMILESC/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=O.C=C/C(Cl)=C\C=C/C.CC(C)(C)C.CNC=O
InChIInChI=1S/C13H18ClFN2O.C7H9Cl.C5H12.C2H5NO/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18;1-3-5-6-7(8)4-2;1-5(2,3)4;1-3-2-4/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18);3-6H,2H2,1H3;1-4H3;2H,1H3,(H,3,4)/b4-3+,10-5+,13-12-;5-3-,7-6+;;/t9-,11+;;;/m0.../s1
InChIKeyMFMRFAGVICBRSU-SVMPCHSNSA-N
XLogP6.75
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.57
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide?
The IUPAC name of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide (CID 143648538) is N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide.
What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide?
The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide is C/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=O.C=C/C(Cl)=C\C=C/C.CC(C)(C)C.CNC=O.
What is the InChIKey of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide?
The InChIKey is MFMRFAGVICBRSU-SVMPCHSNSA-N. The full InChI is InChI=1S/C13H18ClFN2O.C7H9Cl.C5H12.C2H5NO/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18;1-3-5-6-7(8)4-2;1-5(2,3)4;1-3-2-4/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18);3-6H,2H2,1H3;1-4H3;2H,1H3,(H,3,4)/b4-3+,10-5+,13-12-;5-3-,7-6+;;/t9-,11+;;;/m0.../s1.
What are the key properties of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide?
N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide has a molecular weight of 532.57 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide is sourced from PubChem (CID 143648538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).