1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid

C97H85F13N12O9S — CID 167664899

IUPAC1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
SMILESCC(N)c1cn(C)cn1.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.CSF.C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/3C24H20F3N3O2.C18H11F3O3.C6H11N3.CH3FS/c3*1-15(21-13-30(2)14-28-21)29-23(31)17-6-11-20-16(12-17)4-3-5-22(20)32-19-9-7-18(8-10-19)24(25,26)27;19-18(20,21)13-5-7-14(8-6-13)24-16-3-1-2-11-10-12(17(22)23)4-9-15(11)16;1-5(7)6-3-9(2)4-8-6;1-3-2/h3*3-15H,1-2H3,(H,29,31);1-10H,(H,22,23);3-5H,7H2,1-2H3;1H3/t2*15-;;;;/m10..../s1
InChIKeySMHCVUWQUGCHEU-SDQYGQRDSA-N
MW1841.86 g/mol
LogP24.65
Rot. Bonds19

About 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid

1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid (PubChem CID 167664899) has the molecular formula C97H85F13N12O9S and a molecular weight of 1841.86 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
PubChem CID167664899
Molecular FormulaC97H85F13N12O9S
Molecular Weight1841.86 g/mol
Exact Mass1840.61
IUPAC Name1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
SMILESCC(N)c1cn(C)cn1.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.CSF.C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/3C24H20F3N3O2.C18H11F3O3.C6H11N3.CH3FS/c3*1-15(21-13-30(2)14-28-21)29-23(31)17-6-11-20-16(12-17)4-3-5-22(20)32-19-9-7-18(8-10-19)24(25,26)27;19-18(20,21)13-5-7-14(8-6-13)24-16-3-1-2-11-10-12(17(22)23)4-9-15(11)16;1-5(7)6-3-9(2)4-8-6;1-3-2/h3*3-15H,1-2H3,(H,29,31);1-10H,(H,22,23);3-5H,7H2,1-2H3;1H3/t2*15-;;;;/m10..../s1
InChIKeySMHCVUWQUGCHEU-SDQYGQRDSA-N
XLogP24.65
TPSA258.82 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001841.86
LogP ≤ 524.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid with MolForge

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Related Compounds

3,9-bis[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[a]xanthen-12-one
CID 132019809
methyl N-[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[3-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-9-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 138606302
N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213843
N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213904
3,9-bis[2-[(2S,4R)-1-[2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[a]xanthen-12-one
CID 132019810
(2S,4S)-2-[5-[9-[2-[(2S,4R)-1-carboxy-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]-4-fluoropyrrolidine-1-carboxylic acid
CID 132019845
9-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-1-hydroxy-2-phenylethyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]-3-[2-[(2S,4R)-1-[(2R)-2-(diethylamino)-2-phenylacetyl]-4-fluoropyrrolidin-2-yl]-1H-imidazol-5-yl]benzo[a]xanthen-12-one
CID 132058757
[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 138592074
[1-[(2S,4R)-4-fluoro-2-[5-[10-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 138592077
[(2S)-1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 138592149
[1-[(2S,4R)-4-fluoro-2-[5-[9-[2-[(2S,4R)-4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-12-oxobenzo[a]xanthen-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 138592150
N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155213845

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid (CID 167664899) is 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid is CC(N)c1cn(C)cn1.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.CSF.C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cn(C)cn1.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
The InChIKey is SMHCVUWQUGCHEU-SDQYGQRDSA-N. The full InChI is InChI=1S/3C24H20F3N3O2.C18H11F3O3.C6H11N3.CH3FS/c3*1-15(21-13-30(2)14-28-21)29-23(31)17-6-11-20-16(12-17)4-3-5-22(20)32-19-9-7-18(8-10-19)24(25,26)27;19-18(20,21)13-5-7-14(8-6-13)24-16-3-1-2-11-10-12(17(22)23)4-9-15(11)16;1-5(7)6-3-9(2)4-8-6;1-3-2/h3*3-15H,1-2H3,(H,29,31);1-10H,(H,22,23);3-5H,7H2,1-2H3;1H3/t2*15-;;;;/m10..../s1.
What are the key properties of 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid has a molecular weight of 1841.86 g/mol, XLogP of 24.65, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)ethanamine;N-[(1R)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1-methylimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 167664899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).