[2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate

C24H14Cl2F4N4O4 — CID 87467657

IUPAC[2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C#N)c(C)n(OC(=O)C(F)(F)F)c1C(=O)NCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C24H14Cl2F4N4O4/c1-11-17(9-32)12(2)34(38-23(36)24(28,29)30)20(11)22(35)33-10-14-3-4-18(26)21(19(14)27)37-16-6-13(8-31)5-15(25)7-16/h3-7H,10H2,1-2H3,(H,33,35)
InChIKeyJVOBFRDRJNDIOT-UHFFFAOYSA-N
MW569.30 g/mol
LogP5.53
Rot. Bonds6

About [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate

[2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87467657) has the molecular formula C24H14Cl2F4N4O4 and a molecular weight of 569.30 g/mol. Its IUPAC name is [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate
PubChem CID87467657
Molecular FormulaC24H14Cl2F4N4O4
Molecular Weight569.30 g/mol
Exact Mass568.03
IUPAC Name[2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate
SMILESCc1c(C#N)c(C)n(OC(=O)C(F)(F)F)c1C(=O)NCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F
InChIInChI=1S/C24H14Cl2F4N4O4/c1-11-17(9-32)12(2)34(38-23(36)24(28,29)30)20(11)22(35)33-10-14-3-4-18(26)21(19(14)27)37-16-6-13(8-31)5-15(25)7-16/h3-7H,10H2,1-2H3,(H,33,35)
InChIKeyJVOBFRDRJNDIOT-UHFFFAOYSA-N
XLogP5.53
TPSA117.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.30
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589400
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 87468943
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68721880
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1-(2-hydroxyethyl)imidazole-2-carboxamide
CID 70937043
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 86644904
5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451507
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-3-methyl-1,2-dihydroimidazole-2-carboxamide
CID 71044225

Frequently Asked Questions

What is the IUPAC name of [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate (CID 87467657) is [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate is Cc1c(C#N)c(C)n(OC(=O)C(F)(F)F)c1C(=O)NCc1ccc(Cl)c(Oc2cc(Cl)cc(C#N)c2)c1F.
What is the InChIKey of [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is JVOBFRDRJNDIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14Cl2F4N4O4/c1-11-17(9-32)12(2)34(38-23(36)24(28,29)30)20(11)22(35)33-10-14-3-4-18(26)21(19(14)27)37-16-6-13(8-31)5-15(25)7-16/h3-7H,10H2,1-2H3,(H,33,35).
What are the key properties of [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate?
[2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 569.30 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methylcarbamoyl]-4-cyano-3,5-dimethylpyrrol-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87467657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).