1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one

C123H136F13N23O13 — CID 159224843

About 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one

1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one (PubChem CID 159224843) has the molecular formula C123H136F13N23O13 and a molecular weight of 2391.56 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one.

Molecular Properties

• Compound Name: 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one
• PubChem CID: 159224843
• Molecular Formula: C123H136F13N23O13
• Molecular Weight: 2391.56 g/mol
• Exact Mass: 2390.05
• IUPAC Name: 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one
• SMILES: C=C(O)C1CCC(C(=O)N2CCCN(c3ccc(CC(=O)c4oc(N5CCCC(C)C5)nc4C(F)(F)F)cn3)CC2)CC1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CC(NC(=O)Nc5ccccc5F)C4)nc3)o2)C1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(n5c(=O)n(C)c6ccccc65)CC4)nc3)o2)C1.Cn1c(=O)n(C2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c2ccccc21
• InChI: InChI=1S/C35H35F3N6O3.C31H40F3N5O4.C30H33F3N6O3.C27H28F4N6O3/c1-41-27-9-5-6-10-28(27)44(34(41)46)26-15-19-42(20-16-26)30-12-11-23(22-39-30)21-29(45)31-32(35(36,37)38)40-33(47-31)43-17-13-25(14-18-43)24-7-3-2-4-8-24;1-20-5-3-12-39(19-20)30-36-28(31(32,33)34)27(43-30)25(41)17-22-6-11-26(35-18-22)37-13-4-14-38(16-15-37)29(42)24-9-7-23(8-10-24)21(2)40;1-19-6-5-13-38(18-19)28-35-27(30(31,32)33)26(42-28)24(40)16-20-9-10-25(34-17-20)37-14-11-21(12-15-37)39-23-8-4-3-7-22(23)36(2)29(39)41;1-16-5-4-10-36(13-16)26-35-24(27(29,30)31)23(40-26)21(38)11-17-8-9-22(32-12-17)37-14-18(15-37)33-25(39)34-20-7-3-2-6-19(20)28/h2-12,22,25-26H,13-21H2,1H3;6,11,18,20,23-24,40H,2-5,7-10,12-17,19H2,1H3;3-4,7-10,17,19,21H,5-6,11-16,18H2,1-2H3;2-3,6-9,12,16,18H,4-5,10-11,13-15H2,1H3,(H2,33,34,39)
• InChIKey: KSDSCCYIHWXCAB-UHFFFAOYSA-N
• XLogP: 22.20
• TPSA: 385.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2391.56
LogP ≤ 5	22.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one?

The IUPAC name of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one (CID 159224843) is 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one.

What is the SMILES notation for 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one?

The canonical SMILES for 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one is C=C(O)C1CCC(C(=O)N2CCCN(c3ccc(CC(=O)c4oc(N5CCCC(C)C5)nc4C(F)(F)F)cn3)CC2)CC1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CC(NC(=O)Nc5ccccc5F)C4)nc3)o2)C1.CC1CCCN(c2nc(C(F)(F)F)c(C(=O)Cc3ccc(N4CCC(n5c(=O)n(C)c6ccccc65)CC4)nc3)o2)C1.Cn1c(=O)n(C2CCN(c3ccc(CC(=O)c4oc(N5CCC(c6ccccc6)CC5)nc4C(F)(F)F)cn3)CC2)c2ccccc21.

What is the InChIKey of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one?

The InChIKey is KSDSCCYIHWXCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N6O3.C31H40F3N5O4.C30H33F3N6O3.C27H28F4N6O3/c1-41-27-9-5-6-10-28(27)44(34(41)46)26-15-19-42(20-16-26)30-12-11-23(22-39-30)21-29(45)31-32(35(36,37)38)40-33(47-31)43-17-13-25(14-18-43)24-7-3-2-4-8-24;1-20-5-3-12-39(19-20)30-36-28(31(32,33)34)27(43-30)25(41)17-22-6-11-26(35-18-22)37-13-4-14-38(16-15-37)29(42)24-9-7-23(8-10-24)21(2)40;1-19-6-5-13-38(18-19)28-35-27(30(31,32)33)26(42-28)24(40)16-20-9-10-25(34-17-20)37-14-11-21(12-15-37)39-23-8-4-3-7-22(23)36(2)29(39)41;1-16-5-4-10-36(13-16)26-35-24(27(29,30)31)23(40-26)21(38)11-17-8-9-22(32-12-17)37-14-18(15-37)33-25(39)34-20-7-3-2-6-19(20)28/h2-12,22,25-26H,13-21H2,1H3;6,11,18,20,23-24,40H,2-5,7-10,12-17,19H2,1H3;3-4,7-10,17,19,21H,5-6,11-16,18H2,1-2H3;2-3,6-9,12,16,18H,4-5,10-11,13-15H2,1H3,(H2,33,34,39).

What are the key properties of 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one?

1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one has a molecular weight of 2391.56 g/mol, XLogP of 22.20, 27 rotatable bonds, 3 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluorophenyl)-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]azetidin-3-yl]urea;2-[6-[4-[4-(1-hydroxyethenyl)cyclohexanecarbonyl]-1,4-diazepan-1-yl]-3-pyridinyl]-1-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethanone;1-methyl-3-[1-[5-[2-[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]-2-oxoethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one;1-methyl-3-[1-[5-[2-oxo-2-[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazol-5-yl]ethyl]-2-pyridinyl]piperidin-4-yl]benzimidazol-2-one is sourced from PubChem (CID 159224843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).