1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine

C143H157BrCl2F13N21O11 — CID 162195107

About 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine

1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine (PubChem CID 162195107) has the molecular formula C143H157BrCl2F13N21O11 and a molecular weight of 2743.75 g/mol. Its IUPAC name is 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine
• PubChem CID: 162195107
• Molecular Formula: C143H157BrCl2F13N21O11
• Molecular Weight: 2743.75 g/mol
• Exact Mass: 2740.07
• IUPAC Name: 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine
• SMILES: CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(CCN(c4ccc(OC(F)(F)F)cc4)CC3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(Br)cc1.NCc1ccc(N2CC3(CCN(c4ccc(OC(F)(F)F)cc4)CC3)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1.[C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(OC(F)(F)F)cc4)CC3)C2)cc1.[C-]#[N+]c1ccc(N2CC3(CCNCC3)C2)cc1
• InChI: InChI=1S/C32H32ClF3N4O2.C21H20F3N3O.C21H24F3N3O.C19H25N3O2.C14H17N3.C12H22N2O2.C10H9ClN2O2.C7H4BrF3O.C7H4FN/c1-2-27-30(40-19-23(33)6-14-29(40)37-27)28(41)13-5-22-3-7-25(8-4-22)39-20-31(21-39)15-17-38(18-16-31)24-9-11-26(12-10-24)42-32(34,35)36;1-25-16-2-4-18(5-3-16)27-14-20(15-27)10-12-26(13-11-20)17-6-8-19(9-7-17)28-21(22,23)24;22-21(23,24)28-19-7-5-17(6-8-19)26-11-9-20(10-12-26)14-27(15-20)18-3-1-16(13-25)2-4-18;1-18(2,3)24-17(23)21-11-9-19(10-12-21)13-22(14-19)16-7-5-15(20-4)6-8-16;1-15-12-2-4-13(5-3-12)17-10-14(11-17)6-8-16-9-7-14;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-5-1-3-6(4-2-5)12-7(9,10)11;1-9-7-4-2-6(8)3-5-7/h3-4,6-12,14,19H,2,5,13,15-18,20-21H2,1H3;2-9H,10-15H2;1-8H,9-15,25H2;5-8H,9-14H2,1-3H3;2-5,16H,6-11H2;13H,4-9H2,1-3H3;3-5H,2H2,1H3,(H,14,15);1-4H;2-5H
• InChIKey: ZQVJACYGRZPABT-UHFFFAOYSA-N
• XLogP: 32.85
• TPSA: 278.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 191
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2743.75
LogP ≤ 5	32.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine?

The IUPAC name of 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine (CID 162195107) is 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine.

What is the SMILES notation for 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine?

The canonical SMILES for 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine is CC(C)(C)OC(=O)N1CCC2(CC1)CNC2.CCc1nc2ccc(Cl)cn2c1C(=O)CCc1ccc(N2CC3(CCN(c4ccc(OC(F)(F)F)cc4)CC3)C2)cc1.CCc1nc2ccc(Cl)cn2c1C(=O)O.FC(F)(F)Oc1ccc(Br)cc1.NCc1ccc(N2CC3(CCN(c4ccc(OC(F)(F)F)cc4)CC3)C2)cc1.[C-]#[N+]c1ccc(F)cc1.[C-]#[N+]c1ccc(N2CC3(CCN(C(=O)OC(C)(C)C)CC3)C2)cc1.[C-]#[N+]c1ccc(N2CC3(CCN(c4ccc(OC(F)(F)F)cc4)CC3)C2)cc1.[C-]#[N+]c1ccc(N2CC3(CCNCC3)C2)cc1.

What is the InChIKey of 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine?

The InChIKey is ZQVJACYGRZPABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClF3N4O2.C21H20F3N3O.C21H24F3N3O.C19H25N3O2.C14H17N3.C12H22N2O2.C10H9ClN2O2.C7H4BrF3O.C7H4FN/c1-2-27-30(40-19-23(33)6-14-29(40)37-27)28(41)13-5-22-3-7-25(8-4-22)39-20-31(21-39)15-17-38(18-16-31)24-9-11-26(12-10-24)42-32(34,35)36;1-25-16-2-4-18(5-3-16)27-14-20(15-27)10-12-26(13-11-20)17-6-8-19(9-7-17)28-21(22,23)24;22-21(23,24)28-19-7-5-17(6-8-19)26-11-9-20(10-12-26)14-27(15-20)18-3-1-16(13-25)2-4-18;1-18(2,3)24-17(23)21-11-9-19(10-12-21)13-22(14-19)16-7-5-15(20-4)6-8-16;1-15-12-2-4-13(5-3-12)17-10-14(11-17)6-8-16-9-7-14;1-11(2,3)16-10(15)14-6-4-12(5-7-14)8-13-9-12;1-2-7-9(10(14)15)13-5-6(11)3-4-8(13)12-7;8-5-1-3-6(4-2-5)12-7(9,10)11;1-9-7-4-2-6(8)3-5-7/h3-4,6-12,14,19H,2,5,13,15-18,20-21H2,1H3;2-9H,10-15H2;1-8H,9-15,25H2;5-8H,9-14H2,1-3H3;2-5,16H,6-11H2;13H,4-9H2,1-3H3;3-5H,2H2,1H3,(H,14,15);1-4H;2-5H.

What are the key properties of 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine?

1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine has a molecular weight of 2743.75 g/mol, XLogP of 32.85, 20 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-(trifluoromethoxy)benzene;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate;6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(6-chloro-2-ethylimidazo[1,2-a]pyridin-3-yl)-3-[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]propan-1-one;1-fluoro-4-isocyanobenzene;2-(4-isocyanophenyl)-2,7-diazaspiro[3.5]nonane;2-(4-isocyanophenyl)-7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonane;[4-[7-[4-(trifluoromethoxy)phenyl]-2,7-diazaspiro[3.5]nonan-2-yl]phenyl]methanamine is sourced from PubChem (CID 162195107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).