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

C13H18ClFN2O — CID 143648448

IUPACN-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide
SMILESC/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=O
InChIInChI=1S/C13H18ClFN2O/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18)/b4-3+,10-5+,13-12-/t9-,11+/m0/s1
InChIKeyDEGUNNFWQVDXDD-FXEOUVGKSA-N
MW272.75 g/mol
LogP2.47
Rot. Bonds5

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

N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide (PubChem CID 143648448) has the molecular formula C13H18ClFN2O and a molecular weight of 272.75 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.

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
PubChem CID143648448
Molecular FormulaC13H18ClFN2O
Molecular Weight272.75 g/mol
Exact Mass272.11
IUPAC NameN-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide
SMILESC/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=O
InChIInChI=1S/C13H18ClFN2O/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18)/b4-3+,10-5+,13-12-/t9-,11+/m0/s1
InChIKeyDEGUNNFWQVDXDD-FXEOUVGKSA-N
XLogP2.47
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.75
LogP ≤ 52.47
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-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide?
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 (CID 143648448) is N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide.
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?
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 is C/C(=C\C(Cl)=C(F)/C=C/[C@@H]1CNC[C@@H]1C)NC=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?
The InChIKey is DEGUNNFWQVDXDD-FXEOUVGKSA-N. The full InChI is InChI=1S/C13H18ClFN2O/c1-9-6-16-7-11(9)3-4-13(15)12(14)5-10(2)17-8-18/h3-5,8-9,11,16H,6-7H2,1-2H3,(H,17,18)/b4-3+,10-5+,13-12-/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?
N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide has a molecular weight of 272.75 g/mol, XLogP of 2.47, 5 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-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 143648448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).