N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide

C34H59Cl2F2N3O4 — CID 143648245

IUPACN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide
SMILESC=C/C(Cl)=C(F)\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC.CC.CC(C)(C)C.O=CNCCC(CO)CO
InChIInChI=1S/C19H22Cl2F2N2O.C6H13NO3.C5H12.2C2H6/c1-3-16(20)18(22)6-4-5-14-10-24-11-15(14)7-8-19(23)17(21)9-13(2)25-12-26;8-3-6(4-9)1-2-7-5-10;1-5(2,3)4;2*1-2/h3-4,6-9,12,14-15,24H,1,5,10-11H2,2H3,(H,25,26);5-6,8-9H,1-4H2,(H,7,10);1-4H3;2*1-2H3/b6-4-,8-7+,13-9+,18-16-,19-17-;;;;/t14-,15+;;;;/m0..../s1
InChIKeyNKMFBYIEKGRIME-GWFDQYFTSA-N
MW682.77 g/mol
LogP7.83
Rot. Bonds15

About N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide

N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide (PubChem CID 143648245) has the molecular formula C34H59Cl2F2N3O4 and a molecular weight of 682.77 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide
PubChem CID143648245
Molecular FormulaC34H59Cl2F2N3O4
Molecular Weight682.77 g/mol
Exact Mass681.39
IUPAC NameN-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide
SMILESC=C/C(Cl)=C(F)\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC.CC.CC(C)(C)C.O=CNCCC(CO)CO
InChIInChI=1S/C19H22Cl2F2N2O.C6H13NO3.C5H12.2C2H6/c1-3-16(20)18(22)6-4-5-14-10-24-11-15(14)7-8-19(23)17(21)9-13(2)25-12-26;8-3-6(4-9)1-2-7-5-10;1-5(2,3)4;2*1-2/h3-4,6-9,12,14-15,24H,1,5,10-11H2,2H3,(H,25,26);5-6,8-9H,1-4H2,(H,7,10);1-4H3;2*1-2H3/b6-4-,8-7+,13-9+,18-16-,19-17-;;;;/t14-,15+;;;;/m0..../s1
InChIKeyNKMFBYIEKGRIME-GWFDQYFTSA-N
XLogP7.83
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.77
LogP ≤ 57.83
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide?
The IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide (CID 143648245) is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide.
What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide?
The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide is C=C/C(Cl)=C(F)\C=C/C[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC.CC.CC(C)(C)C.O=CNCCC(CO)CO.
What is the InChIKey of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide?
The InChIKey is NKMFBYIEKGRIME-GWFDQYFTSA-N. The full InChI is InChI=1S/C19H22Cl2F2N2O.C6H13NO3.C5H12.2C2H6/c1-3-16(20)18(22)6-4-5-14-10-24-11-15(14)7-8-19(23)17(21)9-13(2)25-12-26;8-3-6(4-9)1-2-7-5-10;1-5(2,3)4;2*1-2/h3-4,6-9,12,14-15,24H,1,5,10-11H2,2H3,(H,25,26);5-6,8-9H,1-4H2,(H,7,10);1-4H3;2*1-2H3/b6-4-,8-7+,13-9+,18-16-,19-17-;;;;/t14-,15+;;;;/m0..../s1.
What are the key properties of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide?
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide has a molecular weight of 682.77 g/mol, XLogP of 7.83, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;ethane;N-[4-hydroxy-3-(hydroxymethyl)butyl]formamide is sourced from PubChem (CID 143648245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).