N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene

C50H46F8N12O4S — CID 162092473

IUPACN-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene
SMILESCNc1ccc(Oc2ccnc(NC(=O)CN3CCC3)c2)cc1N.Cn1c(Nc2ccc(C(F)(F)F)c(F)c2)nc2cc(Oc3ccnc(NC(=O)CN4CCC4)c3)ccc21.Fc1cc(N=C=S)ccc1C(F)(F)F
InChIInChI=1S/C25H22F4N6O2.C17H21N5O2.C8H3F4NS/c1-34-21-6-4-16(37-17-7-8-30-22(13-17)33-23(36)14-35-9-2-10-35)12-20(21)32-24(34)31-15-3-5-18(19(26)11-15)25(27,28)29;1-19-15-4-3-12(9-14(15)18)24-13-5-6-20-16(10-13)21-17(23)11-22-7-2-8-22;9-7-3-5(13-4-14)1-2-6(7)8(10,11)12/h3-8,11-13H,2,9-10,14H2,1H3,(H,31,32)(H,30,33,36);3-6,9-10,19H,2,7-8,11,18H2,1H3,(H,20,21,23);1-3H
InChIKeyZDUMGQKKRZMTQY-UHFFFAOYSA-N
MW1063.05 g/mol
LogP11.03
Rot. Bonds14

About N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene

N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene (PubChem CID 162092473) has the molecular formula C50H46F8N12O4S and a molecular weight of 1063.05 g/mol. Its IUPAC name is N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene.

Molecular Properties

Compound NameN-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene
PubChem CID162092473
Molecular FormulaC50H46F8N12O4S
Molecular Weight1063.05 g/mol
Exact Mass1062.34
IUPAC NameN-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene
SMILESCNc1ccc(Oc2ccnc(NC(=O)CN3CCC3)c2)cc1N.Cn1c(Nc2ccc(C(F)(F)F)c(F)c2)nc2cc(Oc3ccnc(NC(=O)CN4CCC4)c3)ccc21.Fc1cc(N=C=S)ccc1C(F)(F)F
InChIInChI=1S/C25H22F4N6O2.C17H21N5O2.C8H3F4NS/c1-34-21-6-4-16(37-17-7-8-30-22(13-17)33-23(36)14-35-9-2-10-35)12-20(21)32-24(34)31-15-3-5-18(19(26)11-15)25(27,28)29;1-19-15-4-3-12(9-14(15)18)24-13-5-6-20-16(10-13)21-17(23)11-22-7-2-8-22;9-7-3-5(13-4-14)1-2-6(7)8(10,11)12/h3-8,11-13H,2,9-10,14H2,1H3,(H,31,32)(H,30,33,36);3-6,9-10,19H,2,7-8,11,18H2,1H3,(H,20,21,23);1-3H
InChIKeyZDUMGQKKRZMTQY-UHFFFAOYSA-N
XLogP11.03
TPSA189.18 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.05
LogP ≤ 511.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-methylpiperidin-1-yl)acetamide;1-tert-butyl-3-isothiocyanatobenzene
CID 159087392
N-[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]-2-pyrrolidin-1-ylacetamide
CID 59790124
N-[4-[2-(3-tert-butylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
CID 59790061
N-[4-[2-[2-fluoro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
CID 59790212
N-[4-[2-(2-fluoro-5-pyridin-4-ylanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-piperidin-1-ylacetamide
CID 59790072
(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol
CID 172944146
1-ethyl-3-isothiocyanatobenzene;N-(3-ethylphenyl)-5-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-methylbenzimidazol-2-amine;methanol;4-[[2-[(Z)-methoxyiminomethyl]-4-pyridinyl]oxy]-1-N-methylbenzene-1,2-diamine
CID 172955695
2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[4-[1-methyl-2-[4-(trifluoromethoxy)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790196
N-[4-[2-[2-chloro-5-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 59790215
2-amino-N-[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790226
2-[[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]amino]acetamide
CID 69035653
1-(4-methylpiperazin-1-yl)-3-[4-[1-methyl-2-[3-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 159056198

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene?
The IUPAC name of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene (CID 162092473) is N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene.
What is the SMILES notation for N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene?
The canonical SMILES for N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene is CNc1ccc(Oc2ccnc(NC(=O)CN3CCC3)c2)cc1N.Cn1c(Nc2ccc(C(F)(F)F)c(F)c2)nc2cc(Oc3ccnc(NC(=O)CN4CCC4)c3)ccc21.Fc1cc(N=C=S)ccc1C(F)(F)F.
What is the InChIKey of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene?
The InChIKey is ZDUMGQKKRZMTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F4N6O2.C17H21N5O2.C8H3F4NS/c1-34-21-6-4-16(37-17-7-8-30-22(13-17)33-23(36)14-35-9-2-10-35)12-20(21)32-24(34)31-15-3-5-18(19(26)11-15)25(27,28)29;1-19-15-4-3-12(9-14(15)18)24-13-5-6-20-16(10-13)21-17(23)11-22-7-2-8-22;9-7-3-5(13-4-14)1-2-6(7)8(10,11)12/h3-8,11-13H,2,9-10,14H2,1H3,(H,31,32)(H,30,33,36);3-6,9-10,19H,2,7-8,11,18H2,1H3,(H,20,21,23);1-3H.
What are the key properties of N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene?
N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene has a molecular weight of 1063.05 g/mol, XLogP of 11.03, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]-2-(azetidin-1-yl)acetamide;2-(azetidin-1-yl)-N-[4-[2-[3-fluoro-4-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;2-fluoro-4-isothiocyanato-1-(trifluoromethyl)benzene is sourced from PubChem (CID 162092473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).