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

C20H25ClF2N2O — CID 143648504

IUPACN-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide
SMILESC=C(F)/C(C)=C\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C20H25ClF2N2O/c1-14(16(3)22)6-4-5-7-17-11-24-12-18(17)8-9-20(23)19(21)10-15(2)25-13-26/h4-6,8-10,13,17-18,24H,3,7,11-12H2,1-2H3,(H,25,26)/b5-4-,9-8+,14-6-,15-10+,20-19-/t17-,18+/m0/s1
InChIKeyGHPDJMZVCFOXKP-ZCYGSPJLSA-N
MW382.88 g/mol
LogP4.82
Rot. Bonds9

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

N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide (PubChem CID 143648504) has the molecular formula C20H25ClF2N2O and a molecular weight of 382.88 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-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-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide
PubChem CID143648504
Molecular FormulaC20H25ClF2N2O
Molecular Weight382.88 g/mol
Exact Mass382.16
IUPAC NameN-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide
SMILESC=C(F)/C(C)=C\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C20H25ClF2N2O/c1-14(16(3)22)6-4-5-7-17-11-24-12-18(17)8-9-20(23)19(21)10-15(2)25-13-26/h4-6,8-10,13,17-18,24H,3,7,11-12H2,1-2H3,(H,25,26)/b5-4-,9-8+,14-6-,15-10+,20-19-/t17-,18+/m0/s1
InChIKeyGHPDJMZVCFOXKP-ZCYGSPJLSA-N
XLogP4.82
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.88
LogP ≤ 54.82
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'}

Analyze N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide 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-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-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-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide (CID 143648504) is N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-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-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-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-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide is C=C(F)/C(C)=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-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide?
The InChIKey is GHPDJMZVCFOXKP-ZCYGSPJLSA-N. The full InChI is InChI=1S/C20H25ClF2N2O/c1-14(16(3)22)6-4-5-7-17-11-24-12-18(17)8-9-20(23)19(21)10-15(2)25-13-26/h4-6,8-10,13,17-18,24H,3,7,11-12H2,1-2H3,(H,25,26)/b5-4-,9-8+,14-6-,15-10+,20-19-/t17-,18+/m0/s1.
What are the key properties of N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide?
N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide has a molecular weight of 382.88 g/mol, XLogP of 4.82, 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-5-fluoro-7-[(3S,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 143648504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).