1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride

C54H45ClF19N9O8S — CID 167638349

IUPAC1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride
SMILESCl.FC(F)(F)c1ccc(O[C@H]2CCNC2)nc1.NC(=O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.O=S(=O)(O)O.[C-]#[N+]c1cc(C(F)(F)F)ccc1F.[C-]#[N+]c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H15F6N3O2.C18H13F6N3O.C10H11F3N2O.C8H3F4N.ClH.H2O4S/c19-17(20,21)10-1-3-14(13(7-10)16(25)28)27-6-5-12(9-27)29-15-4-2-11(8-26-15)18(22,23)24;1-25-14-8-11(17(19,20)21)2-4-15(14)27-7-6-13(10-27)28-16-5-3-12(9-26-16)18(22,23)24;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;1-13-7-4-5(8(10,11)12)2-3-6(7)9;;1-5(2,3)4/h1-4,7-8,12H,5-6,9H2,(H2,25,28);2-5,8-9,13H,6-7,10H2;1-2,5,8,14H,3-4,6H2;2-4H;1H;(H2,1,2,3,4)/t12-;13-;8-;;;/m000.../s1
InChIKeyHOKZIKHHPNYZPZ-NRIYRPFGSA-N
MW1376.49 g/mol
LogP14.21
Rot. Bonds9

About 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride

1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride (PubChem CID 167638349) has the molecular formula C54H45ClF19N9O8S and a molecular weight of 1376.49 g/mol. Its IUPAC name is 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride.

Molecular Properties

Compound Name1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride
PubChem CID167638349
Molecular FormulaC54H45ClF19N9O8S
Molecular Weight1376.49 g/mol
Exact Mass1375.25
IUPAC Name1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride
SMILESCl.FC(F)(F)c1ccc(O[C@H]2CCNC2)nc1.NC(=O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.O=S(=O)(O)O.[C-]#[N+]c1cc(C(F)(F)F)ccc1F.[C-]#[N+]c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C18H15F6N3O2.C18H13F6N3O.C10H11F3N2O.C8H3F4N.ClH.H2O4S/c19-17(20,21)10-1-3-14(13(7-10)16(25)28)27-6-5-12(9-27)29-15-4-2-11(8-26-15)18(22,23)24;1-25-14-8-11(17(19,20)21)2-4-15(14)27-7-6-13(10-27)28-16-5-3-12(9-26-16)18(22,23)24;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;1-13-7-4-5(8(10,11)12)2-3-6(7)9;;1-5(2,3)4/h1-4,7-8,12H,5-6,9H2,(H2,25,28);2-5,8-9,13H,6-7,10H2;1-2,5,8,14H,3-4,6H2;2-4H;1H;(H2,1,2,3,4)/t12-;13-;8-;;;/m000.../s1
InChIKeyHOKZIKHHPNYZPZ-NRIYRPFGSA-N
XLogP14.21
TPSA211.28 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001376.49
LogP ≤ 514.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 167610305
CID 167610305
2-fluoro-5-(trifluoromethyl)benzonitrile;2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167614006
3-chloro-2-fluorobenzonitrile;2-[(3R)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride
CID 167665534
3-chloro-2-fluorobenzonitrile;2-[(3S)-1-(2-chloro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;3-chloro-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;hydrochloride
CID 167665535
5-benzoyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;5-benzoyl-2-[(3R)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzonitrile;(4-fluoro-3-isocyanophenyl)-phenylmethanone;2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 167710536
[4-[5-cyclohexyl-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(3,4-difluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperazin-1-ylphenyl)methanone;[4-[5-(4-fluorophenyl)-6-[(3S)-pyrrolidin-3-yl]oxypyridine-3-carbonyl]piperazin-1-yl]-(3-methyl-5-piperidin-4-ylphenyl)methanone
CID 158622091
2,3-difluorobenzonitrile;2-[(3R)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
CID 167539167
2,3-difluorobenzonitrile;2-[(3S)-1-(2-fluoro-6-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;3-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfuric acid;hydrochloride
CID 167539170
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3S)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588890
4-bromo-1-fluoro-2-isocyanobenzene;2-[(3R)-1-(4-bromo-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-bromo-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-cyano-2-[(3R)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3R)-pyrrolidin-3-yl]oxypyridine;hydrochloride
CID 167588891
1,4-difluoro-2-isocyanobenzene;2-[(3S)-1-(4-fluoro-2-isocyanophenyl)pyrrolidin-3-yl]oxy-5-methylpyridine;5-fluoro-2-[(3S)-3-[(5-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]benzamide;5-methyl-2-[(3S)-pyrrolidin-3-yl]oxypyridine;sulfane;sulfuric acid;hydrochloride
CID 167624315
CID 167627025
CID 167627025

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
The IUPAC name of 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride (CID 167638349) is 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride.
What is the SMILES notation for 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
The canonical SMILES for 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride is Cl.FC(F)(F)c1ccc(O[C@H]2CCNC2)nc1.NC(=O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.O=S(=O)(O)O.[C-]#[N+]c1cc(C(F)(F)F)ccc1F.[C-]#[N+]c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
The InChIKey is HOKZIKHHPNYZPZ-NRIYRPFGSA-N. The full InChI is InChI=1S/C18H15F6N3O2.C18H13F6N3O.C10H11F3N2O.C8H3F4N.ClH.H2O4S/c19-17(20,21)10-1-3-14(13(7-10)16(25)28)27-6-5-12(9-27)29-15-4-2-11(8-26-15)18(22,23)24;1-25-14-8-11(17(19,20)21)2-4-15(14)27-7-6-13(10-27)28-16-5-3-12(9-26-16)18(22,23)24;11-10(12,13)7-1-2-9(15-5-7)16-8-3-4-14-6-8;1-13-7-4-5(8(10,11)12)2-3-6(7)9;;1-5(2,3)4/h1-4,7-8,12H,5-6,9H2,(H2,25,28);2-5,8-9,13H,6-7,10H2;1-2,5,8,14H,3-4,6H2;2-4H;1H;(H2,1,2,3,4)/t12-;13-;8-;;;/m000.../s1.
What are the key properties of 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride?
1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride has a molecular weight of 1376.49 g/mol, XLogP of 14.21, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-isocyano-4-(trifluoromethyl)benzene;2-[(3S)-1-[2-isocyano-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;2-[(3S)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)pyridine;sulfuric acid;5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide;hydrochloride is sourced from PubChem (CID 167638349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).