5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide

C21H18Cl2FN5O2 — CID 25128104

IUPAC5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
SMILESCN(C)Cc1cc(C#N)cc(Oc2c(Cl)ccc(CNC(=O)c3nc[nH]c3Cl)c2F)c1
InChIInChI=1S/C21H18Cl2FN5O2/c1-29(2)10-13-5-12(8-25)6-15(7-13)31-19-16(22)4-3-14(17(19)24)9-26-21(30)18-20(23)28-11-27-18/h3-7,11H,9-10H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyHMMMQVBFVCPECO-UHFFFAOYSA-N
MW462.31 g/mol
LogP4.51
Rot. Bonds7

About 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide

5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide (PubChem CID 25128104) has the molecular formula C21H18Cl2FN5O2 and a molecular weight of 462.31 g/mol. Its IUPAC name is 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
PubChem CID25128104
Molecular FormulaC21H18Cl2FN5O2
Molecular Weight462.31 g/mol
Exact Mass461.08
IUPAC Name5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide
SMILESCN(C)Cc1cc(C#N)cc(Oc2c(Cl)ccc(CNC(=O)c3nc[nH]c3Cl)c2F)c1
InChIInChI=1S/C21H18Cl2FN5O2/c1-29(2)10-13-5-12(8-25)6-15(7-13)31-19-16(22)4-3-14(17(19)24)9-26-21(30)18-20(23)28-11-27-18/h3-7,11H,9-10H2,1-2H3,(H,26,30)(H,27,28)
InChIKeyHMMMQVBFVCPECO-UHFFFAOYSA-N
XLogP4.51
TPSA94.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.31
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(3-amino-5-methoxyphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218680
N-[[3-(3-amino-5-but-1-ynylphenoxy)-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218764
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-[[3-[(4-amino-6-chloro-2-pyridinyl)oxy]-4-chloro-2-fluorophenyl]methyl]-5-chloro-1H-imidazole-4-carboxamide
CID 89218707
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]-1,4-dihydropyrrolo[2,3-d]imidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 86644904
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 71589265
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
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
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-1H-benzimidazole-2-carboxamide
CID 59451461

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide (CID 25128104) is 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide is CN(C)Cc1cc(C#N)cc(Oc2c(Cl)ccc(CNC(=O)c3nc[nH]c3Cl)c2F)c1.
What is the InChIKey of 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
The InChIKey is HMMMQVBFVCPECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2FN5O2/c1-29(2)10-13-5-12(8-25)6-15(7-13)31-19-16(22)4-3-14(17(19)24)9-26-21(30)18-20(23)28-11-27-18/h3-7,11H,9-10H2,1-2H3,(H,26,30)(H,27,28).
What are the key properties of 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide?
5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide has a molecular weight of 462.31 g/mol, XLogP of 4.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-chloro-3-[3-cyano-5-[(dimethylamino)methyl]phenoxy]-2-fluorophenyl]methyl]-1H-imidazole-4-carboxamide is sourced from PubChem (CID 25128104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).