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

C109H85F13N12O9S — CID 160522884

IUPAC1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
SMILESCC(N)c1cccc2[nH]cnc12.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.CSF.C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/3C27H20F3N3O2.C18H11F3O3.C9H11N3.CH3FS/c3*1-16(21-5-3-6-23-25(21)32-15-31-23)33-26(34)18-8-13-22-17(14-18)4-2-7-24(22)35-20-11-9-19(10-12-20)27(28,29)30;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;1-6(10)7-3-2-4-8-9(7)12-5-11-8;1-3-2/h3*2-16H,1H3,(H,31,32)(H,33,34);1-10H,(H,22,23);2-6H,10H2,1H3,(H,11,12);1H3/t2*16-;;;;/m10..../s1
InChIKeyQUMXQNJKJLZQGM-GVPLZXMQSA-N
MW1985.99 g/mol
LogP29.22
Rot. Bonds19

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

1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid (PubChem CID 160522884) has the molecular formula C109H85F13N12O9S and a molecular weight of 1985.99 g/mol. Its IUPAC name is 1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
PubChem CID160522884
Molecular FormulaC109H85F13N12O9S
Molecular Weight1985.99 g/mol
Exact Mass1984.61
IUPAC Name1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
SMILESCC(N)c1cccc2[nH]cnc12.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.CSF.C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/3C27H20F3N3O2.C18H11F3O3.C9H11N3.CH3FS/c3*1-16(21-5-3-6-23-25(21)32-15-31-23)33-26(34)18-8-13-22-17(14-18)4-2-7-24(22)35-20-11-9-19(10-12-20)27(28,29)30;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;1-6(10)7-3-2-4-8-9(7)12-5-11-8;1-3-2/h3*2-16H,1H3,(H,31,32)(H,33,34);1-10H,(H,22,23);2-6H,10H2,1H3,(H,11,12);1H3/t2*16-;;;;/m10..../s1
InChIKeyQUMXQNJKJLZQGM-GVPLZXMQSA-N
XLogP29.22
TPSA302.26 Ų
H-Bond Donors9
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms144
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001985.99
LogP ≤ 529.22
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1014

Analyze 1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-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

2-[(10S,13S,19S,22S,25S,28S,31S,34R)-10-carbamoyl-28,31-bis[(5-fluoro-1H-indol-3-yl)methyl]-22-(1H-imidazol-5-ylmethyl)-19-[(4-methoxyphenyl)methyl]-13,34-dimethyl-4,12,18,21,24,27,30,33,36-nonaoxo-3,11,17,20,23,26,29,32,35-nonazatetracyclo[36.2.2.25,8.013,17]tetratetraconta-1(41),5,7,38(42),39,43-hexaen-25-yl]acetic acid
CID 161368915
2-[(13R,16S,19S,22S,25S,28S,34S,37S)-37-carbamoyl-16,19-bis[(5-fluoro-1H-indol-3-yl)methyl]-25-(1H-imidazol-5-ylmethyl)-28-[(4-methoxyphenyl)methyl]-13,34-dimethyl-2,11,14,17,20,23,26,29,35-nonaoxo-3,12,15,18,21,24,27,30,36-nonazatetracyclo[37.2.2.15,9.030,34]tetratetraconta-1(42),5,7,9(44),39(43),40-hexaen-22-yl]acetic acid
CID 166611942
methyl N-[(2S)-1-[(2S)-2-[5-[3-fluoro-2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53339877
[(2R)-1-[(2S)-2-[5-[3-(difluoromethoxy)-4-[2-[(2S,4S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 69675500
methyl{(1R)-2-[(2S,4S)-2-(9-{2-[(2S,4S)-1-{(2S)-2-[(methoxycarbonyl)amino]-3-methylbutanoyl}-4-(trifluoromethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl}-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl}carbamate
CID 86688370
Methyl (R)-1-((S)-2-(5-(4-(2-((2S,4S)-1-((R)-2-methoxycarbonylamino-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl)-1H-naphtho[1,2-d]imidazol-7-yl)-3-(difluoromethoxy)phenyl)-1H-imidazol-2-yl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-ylcarbamate
CID 86708804
N-(2-amino-2-oxoethyl)-3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzamide;3-[1-methyl-2-[3-(trifluoromethyl)phenoxy]benzimidazol-4-yl]benzoic acid
CID 87302237
methyl N-[(1R)-2-[(2S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3-(2,2,2-trifluoroethoxy)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 88360799
methyl N-[(1R)-2-[(2S,4S)-4-(difluoromethoxymethyl)-2-[17-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89590727
methyl N-[(1R)-2-[2-[5-[6-[(2S,4S)-4-(difluoromethoxymethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89590748
methyl N-[(1R)-2-[(2S,4S)-2-[17-[2-[(2S,4S)-4-(difluoromethyl)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 89590752
[(1R)-2-[(2S,4S)-2-[17-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-(trifluoromethyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-6-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamic acid
CID 89622434

Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-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-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid (CID 160522884) is 1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-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-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-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-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid is CC(N)c1cccc2[nH]cnc12.CC(NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.CSF.C[C@@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.C[C@H](NC(=O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1)c1cccc2[nH]cnc12.O=C(O)c1ccc2c(Oc3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of 1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
The InChIKey is QUMXQNJKJLZQGM-GVPLZXMQSA-N. The full InChI is InChI=1S/3C27H20F3N3O2.C18H11F3O3.C9H11N3.CH3FS/c3*1-16(21-5-3-6-23-25(21)32-15-31-23)33-26(34)18-8-13-22-17(14-18)4-2-7-24(22)35-20-11-9-19(10-12-20)27(28,29)30;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;1-6(10)7-3-2-4-8-9(7)12-5-11-8;1-3-2/h3*2-16H,1H3,(H,31,32)(H,33,34);1-10H,(H,22,23);2-6H,10H2,1H3,(H,11,12);1H3/t2*16-;;;;/m10..../s1.
What are the key properties of 1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;methyl thiohypofluorite;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid?
1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-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 1985.99 g/mol, XLogP of 29.22, 19 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-4-yl)ethanamine;N-[(1R)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[(1S)-1-(1H-benzimidazol-4-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;N-[1-(1H-benzimidazol-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 160522884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).