chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine

C60H64ClF8N9O3 — CID 159245797

About chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine

chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine (PubChem CID 159245797) has the molecular formula C60H64ClF8N9O3 and a molecular weight of 1146.67 g/mol. Its IUPAC name is chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine.

Molecular Properties

• Compound Name: chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine
• PubChem CID: 159245797
• Molecular Formula: C60H64ClF8N9O3
• Molecular Weight: 1146.67 g/mol
• Exact Mass: 1145.47
• IUPAC Name: chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine
• SMILES: CCl.Cc1ccn2c(C(=O)CCc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)O)c(C)nc2c1.NCc1ccc(N2CCCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1
• InChI: InChI=1S/C30H30F4N4O.C19H21F4N3.C10H10N2O2.CH3Cl/c1-20-12-15-38-28(18-20)35-21(2)29(38)27(39)11-5-22-4-10-26(25(31)19-22)37-14-3-13-36(16-17-37)24-8-6-23(7-9-24)30(32,33)34;20-17-12-14(13-24)2-7-18(17)26-9-1-8-25(10-11-26)16-5-3-15(4-6-16)19(21,22)23;1-6-3-4-12-8(5-6)11-7(2)9(12)10(13)14;1-2/h4,6-10,12,15,18-19H,3,5,11,13-14,16-17H2,1-2H3;2-7,12H,1,8-11,13,24H2;3-5H,1-2H3,(H,13,14);1H3
• InChIKey: KUQYVNVYSMEINJ-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 127.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.67
LogP ≤ 5	13.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine?

The IUPAC name of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine (CID 159245797) is chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine.

What is the SMILES notation for chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine?

The canonical SMILES for chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine is CCl.Cc1ccn2c(C(=O)CCc3ccc(N4CCCN(c5ccc(C(F)(F)F)cc5)CC4)c(F)c3)c(C)nc2c1.Cc1ccn2c(C(=O)O)c(C)nc2c1.NCc1ccc(N2CCCN(c3ccc(C(F)(F)F)cc3)CC2)c(F)c1.

What is the InChIKey of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine?

The InChIKey is KUQYVNVYSMEINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F4N4O.C19H21F4N3.C10H10N2O2.CH3Cl/c1-20-12-15-38-28(18-20)35-21(2)29(38)27(39)11-5-22-4-10-26(25(31)19-22)37-14-3-13-36(16-17-37)24-8-6-23(7-9-24)30(32,33)34;20-17-12-14(13-24)2-7-18(17)26-9-1-8-25(10-11-26)16-5-3-15(4-6-16)19(21,22)23;1-6-3-4-12-8(5-6)11-7(2)9(12)10(13)14;1-2/h4,6-10,12,15,18-19H,3,5,11,13-14,16-17H2,1-2H3;2-7,12H,1,8-11,13,24H2;3-5H,1-2H3,(H,13,14);1H3.

What are the key properties of chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine?

chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine has a molecular weight of 1146.67 g/mol, XLogP of 13.17, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethane;2,7-dimethylimidazo[1,2-a]pyridine-3-carboxylic acid;1-(2,7-dimethylimidazo[1,2-a]pyridin-3-yl)-3-[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]propan-1-one;[3-fluoro-4-[4-[4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]phenyl]methanamine is sourced from PubChem (CID 159245797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).