1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane

C18H22ClF2N3O2 — CID 156826435

IUPAC1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane
SMILESCC.CC1CN(c2ccc(Cn3cnc(C(=O)O)c3)c(Cl)c2)CC1(F)F
InChIInChI=1S/C16H16ClF2N3O2.C2H6/c1-10-5-22(8-16(10,18)19)12-3-2-11(13(17)4-12)6-21-7-14(15(23)24)20-9-21;1-2/h2-4,7,9-10H,5-6,8H2,1H3,(H,23,24);1-2H3
InChIKeyNGCVCUCFAIHDPA-UHFFFAOYSA-N
MW385.84 g/mol
LogP4.40
Rot. Bonds4

About 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane

1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane (PubChem CID 156826435) has the molecular formula C18H22ClF2N3O2 and a molecular weight of 385.84 g/mol. Its IUPAC name is 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane.

Molecular Properties

Compound Name1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane
PubChem CID156826435
Molecular FormulaC18H22ClF2N3O2
Molecular Weight385.84 g/mol
Exact Mass385.14
IUPAC Name1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane
SMILESCC.CC1CN(c2ccc(Cn3cnc(C(=O)O)c3)c(Cl)c2)CC1(F)F
InChIInChI=1S/C16H16ClF2N3O2.C2H6/c1-10-5-22(8-16(10,18)19)12-3-2-11(13(17)4-12)6-21-7-14(15(23)24)20-9-21;1-2/h2-4,7,9-10H,5-6,8H2,1H3,(H,23,24);1-2H3
InChIKeyNGCVCUCFAIHDPA-UHFFFAOYSA-N
XLogP4.40
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane with MolForge

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Related Compounds

1-[4-(Trifluoromethyl)phenyl]-1H-imidazole-4-carboxylic acid
CID 23445155
1-(3-chlorophenyl)-1H-imidazole-4-carboxylic acid
CID 14031970
1-(p-Tolyl)-1H-imidazole-4-carboxylicacid
CID 23445090
1-(3,4-difluorobenzyl)-1H-imidazole-4-carboxylic acid
CID 20030987
1-(2,6-difluorobenzyl)-1H-imidazole-4-carboxylic acid
CID 20030993
1-[4-Methyl-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 23444961
1-(4-Fluoro-3-methylphenyl)imidazole-4-carboxylic acid
CID 23445046
1-[4-Fluoro-3-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 23445101
1-[3-Fluoro-4-(trifluoromethyl)phenyl]imidazole-4-carboxylic acid
CID 23445110
1-(3-Difluoromethyl-4-fluoro-phenyl)-1H-imidazole-4-carboxylic Acid
CID 23445129
1-(4-Chloro-2-fluorophenyl)-1H-imidazole-4-carboxylic acid
CID 23445147
1-[3-(Trifluoromethyl)phenyl]-1H-imidazole-4-carboxylic acid
CID 23445156

Frequently Asked Questions

What is the IUPAC name of 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane?
The IUPAC name of 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane (CID 156826435) is 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane.
What is the SMILES notation for 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane?
The canonical SMILES for 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane is CC.CC1CN(c2ccc(Cn3cnc(C(=O)O)c3)c(Cl)c2)CC1(F)F.
What is the InChIKey of 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane?
The InChIKey is NGCVCUCFAIHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O2.C2H6/c1-10-5-22(8-16(10,18)19)12-3-2-11(13(17)4-12)6-21-7-14(15(23)24)20-9-21;1-2/h2-4,7,9-10H,5-6,8H2,1H3,(H,23,24);1-2H3.
What are the key properties of 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane?
1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane has a molecular weight of 385.84 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-chloro-4-(3,3-difluoro-4-methylpyrrolidin-1-yl)phenyl]methyl]imidazole-4-carboxylic acid;ethane is sourced from PubChem (CID 156826435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).