N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide

C27H41Cl2F2N3O2 — CID 143648263

IUPACN-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide
SMILESC/C=C\C=C(Cl)/C(F)=C/[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.CCNC=O
InChIInChI=1S/C19H22Cl2F2N2O.C5H12.C3H7NO/c1-3-4-5-16(20)19(23)9-15-11-24-10-14(15)6-7-18(22)17(21)8-13(2)25-12-26;1-5(2,3)4;1-2-4-3-5/h3-9,12,14-15,24H,10-11H2,1-2H3,(H,25,26);1-4H3;3H,2H2,1H3,(H,4,5)/b4-3-,7-6+,13-8+,16-5+,18-17-,19-9-;;/t14-,15+;;/m1../s1
InChIKeyMLOYJWOAEKADLJ-BGEBFWBUSA-N
MW548.55 g/mol
LogP6.80
Rot. Bonds10

About N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide

N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide (PubChem CID 143648263) has the molecular formula C27H41Cl2F2N3O2 and a molecular weight of 548.55 g/mol. Its IUPAC name is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide.

Molecular Properties

Compound NameN-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide
PubChem CID143648263
Molecular FormulaC27H41Cl2F2N3O2
Molecular Weight548.55 g/mol
Exact Mass547.25
IUPAC NameN-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide
SMILESC/C=C\C=C(Cl)/C(F)=C/[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.CCNC=O
InChIInChI=1S/C19H22Cl2F2N2O.C5H12.C3H7NO/c1-3-4-5-16(20)19(23)9-15-11-24-10-14(15)6-7-18(22)17(21)8-13(2)25-12-26;1-5(2,3)4;1-2-4-3-5/h3-9,12,14-15,24H,10-11H2,1-2H3,(H,25,26);1-4H3;3H,2H2,1H3,(H,4,5)/b4-3-,7-6+,13-8+,16-5+,18-17-,19-9-;;/t14-,15+;;/m1../s1
InChIKeyMLOYJWOAEKADLJ-BGEBFWBUSA-N
XLogP6.80
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.55
LogP ≤ 56.80
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'}

Analyze N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide with MolForge

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Related Compounds

N-[(2E,4Z,6E)-4-chloro-7-[(3S)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
CID 143648242
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
CID 143648246
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chloro-6-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
CID 143648255
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
CID 143648264
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide
CID 143648290
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
CID 143648316
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
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
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
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
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-(3-hydroxypropyl)formamide
CID 143648460
N-[(2E,4Z,6E)-4-chloro-5-fluoro-7-[(3S,4R)-4-methylpyrrolidin-3-yl]hepta-2,4,6-trien-2-yl]formamide;(3E,5Z)-3-chlorohepta-1,3,5-triene;2,2-dimethylpropane;N-methylformamide
CID 143648538

Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide?
The IUPAC name of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide (CID 143648263) is N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide.
What is the SMILES notation for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide?
The canonical SMILES for N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide is C/C=C\C=C(Cl)/C(F)=C/[C@H]1CNC[C@H]1/C=C/C(F)=C(Cl)\C=C(/C)NC=O.CC(C)(C)C.CCNC=O.
What is the InChIKey of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide?
The InChIKey is MLOYJWOAEKADLJ-BGEBFWBUSA-N. The full InChI is InChI=1S/C19H22Cl2F2N2O.C5H12.C3H7NO/c1-3-4-5-16(20)19(23)9-15-11-24-10-14(15)6-7-18(22)17(21)8-13(2)25-12-26;1-5(2,3)4;1-2-4-3-5/h3-9,12,14-15,24H,10-11H2,1-2H3,(H,25,26);1-4H3;3H,2H2,1H3,(H,4,5)/b4-3-,7-6+,13-8+,16-5+,18-17-,19-9-;;/t14-,15+;;/m1../s1.
What are the key properties of N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide?
N-[(2E,4Z,6E)-4-chloro-7-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide has a molecular weight of 548.55 g/mol, XLogP of 6.80, 10 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-[(3S,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-5-fluorohepta-2,4,6-trien-2-yl]formamide;2,2-dimethylpropane;N-ethylformamide is sourced from PubChem (CID 143648263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).