1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride

C90H82BCl8F12N21O14 — CID 158321953

IUPAC1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccnc(Cl)n1.CC(C)(C)OC(=O)n1cccc1B(O)O.CO.Cl.Clc1ccnc(Cl)n1.Nc1ccc(Cl)c(C(F)(F)F)c1.Nc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.Nc1cccc([N+](=O)[O-])c1.O=C(Nc1cccc(Nc2nccc(-c3ccc[nH]3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N6O.C14H9ClF3N3O3.C14H11ClF3N3O.C13H14ClN3O2.C9H14BNO4.C7H5ClF3N.C6H6N2O2.C4H2Cl2N2.CH4O.ClH/c23-17-7-6-15(12-16(17)22(24,25)26)31-21(33)30-14-4-1-3-13(11-14)29-20-28-10-8-19(32-20)18-5-2-9-27-18;15-12-5-4-9(7-11(12)14(16,17)18)20-13(22)19-8-2-1-3-10(6-8)21(23)24;15-12-5-4-10(7-11(12)14(16,17)18)21-13(22)20-9-3-1-2-8(19)6-9;1-13(2,3)19-12(18)17-8-4-5-10(17)9-6-7-15-11(14)16-9;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14;8-6-2-1-4(12)3-5(6)7(9,10)11;7-5-2-1-3-6(4-5)8(9)10;5-3-1-2-7-4(6)8-3;1-2;/h1-12,27H,(H,28,29,32)(H2,30,31,33);1-7H,(H2,19,20,22);1-7H,19H2,(H2,20,21,22);4-8H,1-3H3;4-6,13-14H,1-3H3;1-3H,12H2;1-4H,7H2;1-2H;2H,1H3;1H
InChIKeyMOTJAQSTEKBBBZ-UHFFFAOYSA-N
MW2204.19 g/mol
LogP25.29
Rot. Bonds13

About 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride

1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride (PubChem CID 158321953) has the molecular formula C90H82BCl8F12N21O14 and a molecular weight of 2204.19 g/mol. Its IUPAC name is 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride.

Molecular Properties

Compound Name1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride
PubChem CID158321953
Molecular FormulaC90H82BCl8F12N21O14
Molecular Weight2204.19 g/mol
Exact Mass2199.38
IUPAC Name1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride
SMILESCC(C)(C)OC(=O)n1cccc1-c1ccnc(Cl)n1.CC(C)(C)OC(=O)n1cccc1B(O)O.CO.Cl.Clc1ccnc(Cl)n1.Nc1ccc(Cl)c(C(F)(F)F)c1.Nc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.Nc1cccc([N+](=O)[O-])c1.O=C(Nc1cccc(Nc2nccc(-c3ccc[nH]3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H16ClF3N6O.C14H9ClF3N3O3.C14H11ClF3N3O.C13H14ClN3O2.C9H14BNO4.C7H5ClF3N.C6H6N2O2.C4H2Cl2N2.CH4O.ClH/c23-17-7-6-15(12-16(17)22(24,25)26)31-21(33)30-14-4-1-3-13(11-14)29-20-28-10-8-19(32-20)18-5-2-9-27-18;15-12-5-4-9(7-11(12)14(16,17)18)20-13(22)19-8-2-1-3-10(6-8)21(23)24;15-12-5-4-10(7-11(12)14(16,17)18)21-13(22)20-9-3-1-2-8(19)6-9;1-13(2,3)19-12(18)17-8-4-5-10(17)9-6-7-15-11(14)16-9;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14;8-6-2-1-4(12)3-5(6)7(9,10)11;7-5-2-1-3-6(4-5)8(9)10;5-3-1-2-7-4(6)8-3;1-2;/h1-12,27H,(H,28,29,32)(H2,30,31,33);1-7H,(H2,19,20,22);1-7H,19H2,(H2,20,21,22);4-8H,1-3H3;4-6,13-14H,1-3H3;1-3H,12H2;1-4H,7H2;1-2H;2H,1H3;1H
InChIKeyMOTJAQSTEKBBBZ-UHFFFAOYSA-N
XLogP25.29
TPSA516.04 Ų
H-Bond Donors14
H-Bond Acceptors26
Rotatable Bonds13
Heavy Atoms146
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002204.19
LogP ≤ 525.29
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride with MolForge

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Related Compounds

N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
CID 159379247

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride?
The IUPAC name of 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride (CID 158321953) is 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride.
What is the SMILES notation for 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride?
The canonical SMILES for 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride is CC(C)(C)OC(=O)n1cccc1-c1ccnc(Cl)n1.CC(C)(C)OC(=O)n1cccc1B(O)O.CO.Cl.Clc1ccnc(Cl)n1.Nc1ccc(Cl)c(C(F)(F)F)c1.Nc1cccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)c1.Nc1cccc([N+](=O)[O-])c1.O=C(Nc1cccc(Nc2nccc(-c3ccc[nH]3)n2)c1)Nc1ccc(Cl)c(C(F)(F)F)c1.O=C(Nc1cccc([N+](=O)[O-])c1)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride?
The InChIKey is MOTJAQSTEKBBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O.C14H9ClF3N3O3.C14H11ClF3N3O.C13H14ClN3O2.C9H14BNO4.C7H5ClF3N.C6H6N2O2.C4H2Cl2N2.CH4O.ClH/c23-17-7-6-15(12-16(17)22(24,25)26)31-21(33)30-14-4-1-3-13(11-14)29-20-28-10-8-19(32-20)18-5-2-9-27-18;15-12-5-4-9(7-11(12)14(16,17)18)20-13(22)19-8-2-1-3-10(6-8)21(23)24;15-12-5-4-10(7-11(12)14(16,17)18)21-13(22)20-9-3-1-2-8(19)6-9;1-13(2,3)19-12(18)17-8-4-5-10(17)9-6-7-15-11(14)16-9;1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14;8-6-2-1-4(12)3-5(6)7(9,10)11;7-5-2-1-3-6(4-5)8(9)10;5-3-1-2-7-4(6)8-3;1-2;/h1-12,27H,(H,28,29,32)(H2,30,31,33);1-7H,(H2,19,20,22);1-7H,19H2,(H2,20,21,22);4-8H,1-3H3;4-6,13-14H,1-3H3;1-3H,12H2;1-4H,7H2;1-2H;2H,1H3;1H.
What are the key properties of 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride?
1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride has a molecular weight of 2204.19 g/mol, XLogP of 25.29, 13 rotatable bonds, 14 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;tert-butyl 2-(2-chloropyrimidin-4-yl)pyrrole-1-carboxylate;4-chloro-3-(trifluoromethyl)aniline;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-nitrophenyl)urea;1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[3-[[4-(1H-pyrrol-2-yl)pyrimidin-2-yl]amino]phenyl]urea;2,4-dichloropyrimidine;methanol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrol-2-yl]boronic acid;3-nitroaniline;hydrochloride is sourced from PubChem (CID 158321953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).