2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide

C20H13Cl3FN5O3 — CID 68721880

IUPAC2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)[nH]1
InChIInChI=1S/C20H13Cl3FN5O3/c1-9(30)27-20-28-16(18(23)29-20)19(31)26-8-11-2-3-14(22)17(15(11)24)32-13-5-10(7-25)4-12(21)6-13/h2-6H,8H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeySMBNGJYUJORIOZ-UHFFFAOYSA-N
MW496.71 g/mol
LogP5.06
Rot. Bonds6

About 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide

2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide (PubChem CID 68721880) has the molecular formula C20H13Cl3FN5O3 and a molecular weight of 496.71 g/mol. Its IUPAC name is 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
PubChem CID68721880
Molecular FormulaC20H13Cl3FN5O3
Molecular Weight496.71 g/mol
Exact Mass495.01
IUPAC Name2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
SMILESCC(=O)Nc1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)[nH]1
InChIInChI=1S/C20H13Cl3FN5O3/c1-9(30)27-20-28-16(18(23)29-20)19(31)26-8-11-2-3-14(22)17(15(11)24)32-13-5-10(7-25)4-12(21)6-13/h2-6H,8H2,1H3,(H,26,31)(H2,27,28,29,30)
InChIKeySMBNGJYUJORIOZ-UHFFFAOYSA-N
XLogP5.06
TPSA119.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.71
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-ethyl-1H-imidazole-4-carboxamide
CID 59451438
2-acetyl-5-bromo-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
CID 68794729
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461
5-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-indole-2-carboxamide
CID 59451512
acetic acid;N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-5-carboxamide
CID 162337427
N-[[4-bromo-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-chloro-2-(hydroxymethyl)-1H-imidazole-4-carboxamide
CID 25126801
3-acetamido-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-5-methoxy-1H-indole-2-carboxamide
CID 59451465
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-5-carboxamide
CID 59451608
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
5-chloro-N-[[4-chloro-3-[3-cyano-5-(difluoromethyl)phenoxy]-2-fluorophenyl]methyl]-2-methyl-1H-imidazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 71589360
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]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The IUPAC name of 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide (CID 68721880) is 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide.
What is the SMILES notation for 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The canonical SMILES for 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide is CC(=O)Nc1nc(C(=O)NCc2ccc(Cl)c(Oc3cc(Cl)cc(C#N)c3)c2F)c(Cl)[nH]1.
What is the InChIKey of 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The InChIKey is SMBNGJYUJORIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13Cl3FN5O3/c1-9(30)27-20-28-16(18(23)29-20)19(31)26-8-11-2-3-14(22)17(15(11)24)32-13-5-10(7-25)4-12(21)6-13/h2-6H,8H2,1H3,(H,26,31)(H2,27,28,29,30).
What are the key properties of 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide has a molecular weight of 496.71 g/mol, XLogP of 5.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-5-chloro-N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide is sourced from PubChem (CID 68721880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).