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

C21H27Cl2F2N3O2 — CID 143648315

IUPACN-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide
SMILESC=C(F)/C(Cl)=C\C=C/C[C@H]1CN[C@H](C)[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.NC=O
InChIInChI=1S/C20H24Cl2F2N2O.CH3NO/c1-13(26-12-27)10-19(22)20(24)9-8-17-15(3)25-11-16(17)6-4-5-7-18(21)14(2)23;2-1-3/h4-5,7-10,12,15-17,25H,2,6,11H2,1,3H3,(H,26,27);1H,(H2,2,3)/b5-4-,9-8+,13-10+,18-7+,20-19-;/t15-,16+,17-;/m1./s1
InChIKeyRBVFDGHCHDGOKG-DLNGJERYSA-N
MW462.37 g/mol
LogP4.49
Rot. Bonds9

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

N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide (PubChem CID 143648315) has the molecular formula C21H27Cl2F2N3O2 and a molecular weight of 462.37 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide
PubChem CID143648315
Molecular FormulaC21H27Cl2F2N3O2
Molecular Weight462.37 g/mol
Exact Mass461.14
IUPAC NameN-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide
SMILESC=C(F)/C(Cl)=C\C=C/C[C@H]1CN[C@H](C)[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.NC=O
InChIInChI=1S/C20H24Cl2F2N2O.CH3NO/c1-13(26-12-27)10-19(22)20(24)9-8-17-15(3)25-11-16(17)6-4-5-7-18(21)14(2)23;2-1-3/h4-5,7-10,12,15-17,25H,2,6,11H2,1,3H3,(H,26,27);1H,(H2,2,3)/b5-4-,9-8+,13-10+,18-7+,20-19-;/t15-,16+,17-;/m1./s1
InChIKeyRBVFDGHCHDGOKG-DLNGJERYSA-N
XLogP4.49
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 54.49
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide?
The IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide (CID 143648315) is N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide.
What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide?
The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide is C=C(F)/C(Cl)=C\C=C/C[C@H]1CN[C@H](C)[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.NC=O.
What is the InChIKey of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide?
The InChIKey is RBVFDGHCHDGOKG-DLNGJERYSA-N. The full InChI is InChI=1S/C20H24Cl2F2N2O.CH3NO/c1-13(26-12-27)10-19(22)20(24)9-8-17-15(3)25-11-16(17)6-4-5-7-18(21)14(2)23;2-1-3/h4-5,7-10,12,15-17,25H,2,6,11H2,1,3H3,(H,26,27);1H,(H2,2,3)/b5-4-,9-8+,13-10+,18-7+,20-19-;/t15-,16+,17-;/m1./s1.
What are the key properties of N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide?
N-[(2E,4Z,6E)-4-chloro-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide has a molecular weight of 462.37 g/mol, XLogP of 4.49, 9 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-7-[(2R,3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]-2-methylpyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;formamide is sourced from PubChem (CID 143648315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).