5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde

C34H58Cl2FN3O3 — CID 143648486

IUPAC5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde
SMILESC=C/C(Cl)=C\C=C/C[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC.C=O.CC.CC(C)(C)C.CCNC=O.OC1CCCC1
InChIInChI=1S/C18H21Cl2FN2.C5H10O.C5H12.C3H7NO.C2H6.CH2O/c1-3-13(19)7-5-4-6-12-10-23-11-15(12)14-8-17(21)16(20)9-18(14)22-2;6-5-3-1-2-4-5;1-5(2,3)4;1-2-4-3-5;2*1-2/h3-5,7-9,12,15,22-23H,1,6,10-11H2,2H3;5-6H,1-4H2;1-4H3;3H,2H2,1H3,(H,4,5);1-2H3;1H2/b5-4-,13-7+;;;;;/t12-,15+;;;;;/m0...../s1
InChIKeyLQZCLBSWJWTRQH-NGLVTUOKSA-N
MW646.76 g/mol
LogP8.65
Rot. Bonds8

About 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde

5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde (PubChem CID 143648486) has the molecular formula C34H58Cl2FN3O3 and a molecular weight of 646.76 g/mol. Its IUPAC name is 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde.

Molecular Properties

Compound Name5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde
PubChem CID143648486
Molecular FormulaC34H58Cl2FN3O3
Molecular Weight646.76 g/mol
Exact Mass645.38
IUPAC Name5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde
SMILESC=C/C(Cl)=C\C=C/C[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC.C=O.CC.CC(C)(C)C.CCNC=O.OC1CCCC1
InChIInChI=1S/C18H21Cl2FN2.C5H10O.C5H12.C3H7NO.C2H6.CH2O/c1-3-13(19)7-5-4-6-12-10-23-11-15(12)14-8-17(21)16(20)9-18(14)22-2;6-5-3-1-2-4-5;1-5(2,3)4;1-2-4-3-5;2*1-2/h3-5,7-9,12,15,22-23H,1,6,10-11H2,2H3;5-6H,1-4H2;1-4H3;3H,2H2,1H3,(H,4,5);1-2H3;1H2/b5-4-,13-7+;;;;;/t12-,15+;;;;;/m0...../s1
InChIKeyLQZCLBSWJWTRQH-NGLVTUOKSA-N
XLogP8.65
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.76
LogP ≤ 58.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde with MolForge

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Related Compounds

N-[5-chloro-4-fluoro-2-[(3R,4R)-4-[(2Z,4Z)-6-fluoro-5-methylhepta-2,4,6-trienyl]pyrrolidin-3-yl]phenyl]formamide
CID 143648382
N-[5-chloro-2-[(4R)-4-[(2Z,4Z)-5-chloro-4-fluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[2-(3-hydroxypyrrolidin-1-yl)ethyl]formamide
CID 143648548
N-[5-chloro-2-[(3R,4S)-4-[(1Z,3E,5Z)-3-chloro-2-fluorohepta-1,3,5-trienyl]pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[2-(4-hydroxypiperidin-1-yl)ethyl]formamide
CID 143648451
N-[5-chloro-2-[(3R,4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;methylcyclopentane;N-propylformamide
CID 143648555
N-[5-chloro-2-[(4S)-4-(3-chloro-4-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-(5-hydroxypentyl)formamide
CID 143648442
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-[5-chloro-2-[(3R,4S)-4-(3-chloro-2-fluorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide;2,2-dimethylpropane;N-[5-hydroxy-4-(hydroxymethyl)pentyl]formamide
CID 143648327
N-[5-chloro-2-[(4S)-4-(3-chlorophenyl)pyrrolidin-3-yl]-4-fluorophenyl]formamide
CID 143648501
N-[(2E,4Z)-4-chloro-5-fluorohepta-2,4,6-trien-2-yl]formamide;(3S,4S)-3-(3-chloro-2-fluorophenyl)-4-methylpyrrolidine;2,2-dimethylpropane;N-propylformamide
CID 143648513
2,2-dimethylpropane;ethane;N-ethylformamide
CID 142479182
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2,2-dimethylbutanamide
CID 120944272
[4-(4-chloro-2-fluorophenyl)pyrrolidin-3-yl]methanol
CID 71831040

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde?
The IUPAC name of 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde (CID 143648486) is 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde.
What is the SMILES notation for 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde?
The canonical SMILES for 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde is C=C/C(Cl)=C\C=C/C[C@H]1CNC[C@H]1c1cc(F)c(Cl)cc1NC.C=O.CC.CC(C)(C)C.CCNC=O.OC1CCCC1.
What is the InChIKey of 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde?
The InChIKey is LQZCLBSWJWTRQH-NGLVTUOKSA-N. The full InChI is InChI=1S/C18H21Cl2FN2.C5H10O.C5H12.C3H7NO.C2H6.CH2O/c1-3-13(19)7-5-4-6-12-10-23-11-15(12)14-8-17(21)16(20)9-18(14)22-2;6-5-3-1-2-4-5;1-5(2,3)4;1-2-4-3-5;2*1-2/h3-5,7-9,12,15,22-23H,1,6,10-11H2,2H3;5-6H,1-4H2;1-4H3;3H,2H2,1H3,(H,4,5);1-2H3;1H2/b5-4-,13-7+;;;;;/t12-,15+;;;;;/m0...../s1.
What are the key properties of 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde?
5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde has a molecular weight of 646.76 g/mol, XLogP of 8.65, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3R,4R)-4-[(2Z,4E)-5-chlorohepta-2,4,6-trienyl]pyrrolidin-3-yl]-4-fluoro-N-methylaniline;cyclopentanol;2,2-dimethylpropane;ethane;N-ethylformamide;formaldehyde is sourced from PubChem (CID 143648486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).