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

C20H25Cl2FN2O — CID 143648398

IUPACN-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(Cl)=C(F)\C=C/CC1CNCC1/C=C/C(C)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C20H25Cl2FN2O/c1-4-18(21)20(23)7-5-6-16-11-24-12-17(16)9-8-14(2)19(22)10-15(3)25-13-26/h4-5,7-10,13,16-17,24H,1,6,11-12H2,2-3H3,(H,25,26)/b7-5-,9-8+,15-10+,19-14+,20-18-
InChIKeyDKFUPHBBPGXKSA-IFWCCUSXSA-N
MW399.34 g/mol
LogP5.09
Rot. Bonds9

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

N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide (PubChem CID 143648398) has the molecular formula C20H25Cl2FN2O and a molecular weight of 399.34 g/mol. Its IUPAC name is N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide.

Molecular Properties

Compound NameN-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide
PubChem CID143648398
Molecular FormulaC20H25Cl2FN2O
Molecular Weight399.34 g/mol
Exact Mass398.13
IUPAC NameN-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide
SMILESC=C/C(Cl)=C(F)\C=C/CC1CNCC1/C=C/C(C)=C(Cl)\C=C(/C)NC=O
InChIInChI=1S/C20H25Cl2FN2O/c1-4-18(21)20(23)7-5-6-16-11-24-12-17(16)9-8-14(2)19(22)10-15(3)25-13-26/h4-5,7-10,13,16-17,24H,1,6,11-12H2,2-3H3,(H,25,26)/b7-5-,9-8+,15-10+,19-14+,20-18-
InChIKeyDKFUPHBBPGXKSA-IFWCCUSXSA-N
XLogP5.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.34
LogP ≤ 55.09
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,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide?
The IUPAC name of N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide (CID 143648398) is N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide.
What is the SMILES notation for N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide?
The canonical SMILES for N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide is C=C/C(Cl)=C(F)\C=C/CC1CNCC1/C=C/C(C)=C(Cl)\C=C(/C)NC=O.
What is the InChIKey of N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide?
The InChIKey is DKFUPHBBPGXKSA-IFWCCUSXSA-N. The full InChI is InChI=1S/C20H25Cl2FN2O/c1-4-18(21)20(23)7-5-6-16-11-24-12-17(16)9-8-14(2)19(22)10-15(3)25-13-26/h4-5,7-10,13,16-17,24H,1,6,11-12H2,2-3H3,(H,25,26)/b7-5-,9-8+,15-10+,19-14+,20-18-.
What are the key properties of N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide?
N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide has a molecular weight of 399.34 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4E,6E)-4-chloro-7-[4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-methylhepta-2,4,6-trien-2-yl]formamide is sourced from PubChem (CID 143648398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).