1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate

C71H71F15N10O14S2 — CID 161339193

IUPAC1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)(c1ccc(N)cc1)C(F)(F)F.CC(C)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.CC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Cc2ccc(C(C)(C)C(F)(F)F)cc2)s1.CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.CC(OS(C)(=O)=O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C24H24F3N5OS.C10H10F3NO5S.C10H10F3NO2.C10H12F3N.C9H8F3NO3.C8H7NO3/c1-14(31-22(33)17-10-19-18(11-28-17)30-13-32(19)4)20-12-29-21(34-20)9-15-5-7-16(8-6-15)23(2,3)24(25,26)27;1-9(10(11,12)13,19-20(2,17)18)7-3-5-8(6-4-7)14(15)16;1-9(2,10(11,12)13)7-3-5-8(6-4-7)14(15)16;1-9(2,10(11,12)13)7-3-5-8(14)6-4-7;1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16;1-6(10)7-2-4-8(5-3-7)9(11)12/h5-8,10-14H,9H2,1-4H3,(H,31,33);3-6H,1-2H3;3-6H,1-2H3;3-6H,14H2,1-2H3;2-5,14H,1H3;2-5H,1H3
InChIKeyVMLBJRHEXUQRCP-UHFFFAOYSA-N
MW1637.51 g/mol
LogP18.40
Rot. Bonds17

About 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate

1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate (PubChem CID 161339193) has the molecular formula C71H71F15N10O14S2 and a molecular weight of 1637.51 g/mol. Its IUPAC name is 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate.

Molecular Properties

Compound Name1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
PubChem CID161339193
Molecular FormulaC71H71F15N10O14S2
Molecular Weight1637.51 g/mol
Exact Mass1636.44
IUPAC Name1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate
SMILESCC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)(c1ccc(N)cc1)C(F)(F)F.CC(C)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.CC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Cc2ccc(C(C)(C)C(F)(F)F)cc2)s1.CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.CC(OS(C)(=O)=O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F
InChIInChI=1S/C24H24F3N5OS.C10H10F3NO5S.C10H10F3NO2.C10H12F3N.C9H8F3NO3.C8H7NO3/c1-14(31-22(33)17-10-19-18(11-28-17)30-13-32(19)4)20-12-29-21(34-20)9-15-5-7-16(8-6-15)23(2,3)24(25,26)27;1-9(10(11,12)13,19-20(2,17)18)7-3-5-8(6-4-7)14(15)16;1-9(2,10(11,12)13)7-3-5-8(6-4-7)14(15)16;1-9(2,10(11,12)13)7-3-5-8(14)6-4-7;1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16;1-6(10)7-2-4-8(5-3-7)9(11)12/h5-8,10-14H,9H2,1-4H3,(H,31,33);3-6H,1-2H3;3-6H,1-2H3;3-6H,14H2,1-2H3;2-5,14H,1H3;2-5H,1H3
InChIKeyVMLBJRHEXUQRCP-UHFFFAOYSA-N
XLogP18.40
TPSA351.95 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001637.51
LogP ≤ 518.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-amino-N,N-dimethyl-5-(trifluoromethyl)benzamide;3-[2-[[3-[(dimethylamino)methyl]-5-methylphenyl]methyl]-1,3-thiazol-5-yl]-1-(1-methylimidazo[4,5-c]pyridin-6-yl)butan-1-one;3-[(dimethylamino)methyl]-5-(trifluoromethyl)aniline;N,N-dimethyl-3-nitro-5-(trifluoromethyl)benzamide;3-nitro-5-(trifluoromethyl)benzoic acid
CID 157973904
Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;[1-(4-fluorophenyl)benzimidazol-5-yl]methanediol;hydroxyazanide;trimethoxymethane
CID 157186088
Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;trimethoxymethane
CID 157428836
Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane
CID 157694107
4-tert-butylaniline;5-tert-butyl-2-fluoroaniline;1-tert-butyl-4-fluorobenzene;4-tert-butyl-1-fluoro-2-nitrobenzene;N-[1-[2-[(5-tert-butyl-2-fluorophenyl)methyl]-1,3-thiazol-5-yl]ethyl]-1-methylimidazo[4,5-c]pyridine-6-carboxamide
CID 158971015
Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane
CID 158991961
Sodium;1-[3-amino-4-(4-fluoroanilino)phenyl]ethanone;[4-(azetidin-3-yl)piperazin-1-yl]-(1,3-thiazol-2-yl)methanone;deuterio(fluoro)methane;ethanol;4-fluoroaniline;1-[4-(4-fluoroanilino)-3-nitrophenyl]ethanone;1-(4-fluoro-3-nitrophenyl)ethanone;1-(4-fluorophenyl)benzimidazole-5-carboxylic acid;1-[1-(4-fluorophenyl)benzimidazol-5-yl]ethanone;hydroxyazanide;methane;trimethoxymethane
CID 160218133

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
The IUPAC name of 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate (CID 161339193) is 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate.
What is the SMILES notation for 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
The canonical SMILES for 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate is CC(=O)c1ccc([N+](=O)[O-])cc1.CC(C)(c1ccc(N)cc1)C(F)(F)F.CC(C)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.CC(NC(=O)c1cc2c(cn1)ncn2C)c1cnc(Cc2ccc(C(C)(C)C(F)(F)F)cc2)s1.CC(O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.CC(OS(C)(=O)=O)(c1ccc([N+](=O)[O-])cc1)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
The InChIKey is VMLBJRHEXUQRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5OS.C10H10F3NO5S.C10H10F3NO2.C10H12F3N.C9H8F3NO3.C8H7NO3/c1-14(31-22(33)17-10-19-18(11-28-17)30-13-32(19)4)20-12-29-21(34-20)9-15-5-7-16(8-6-15)23(2,3)24(25,26)27;1-9(10(11,12)13,19-20(2,17)18)7-3-5-8(6-4-7)14(15)16;1-9(2,10(11,12)13)7-3-5-8(6-4-7)14(15)16;1-9(2,10(11,12)13)7-3-5-8(14)6-4-7;1-8(14,9(10,11)12)6-2-4-7(5-3-6)13(15)16;1-6(10)7-2-4-8(5-3-7)9(11)12/h5-8,10-14H,9H2,1-4H3,(H,31,33);3-6H,1-2H3;3-6H,1-2H3;3-6H,14H2,1-2H3;2-5,14H,1H3;2-5H,1H3.
What are the key properties of 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate?
1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate has a molecular weight of 1637.51 g/mol, XLogP of 18.40, 17 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[1-[2-[[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]methyl]-1,3-thiazol-5-yl]ethyl]imidazo[4,5-c]pyridine-6-carboxamide;1-(4-nitrophenyl)ethanone;1-nitro-4-(1,1,1-trifluoro-2-methylpropan-2-yl)benzene;4-(1,1,1-trifluoro-2-methylpropan-2-yl)aniline;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol;[1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-yl] methanesulfonate is sourced from PubChem (CID 161339193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).