1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one

C112H136F12N12O14Si3 — CID 162190633

IUPAC1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one
SMILESCC(=O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)nc3)cc2)C1.CC(=O)C[C@H]1CCC[C@H](O)C1.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(O)cc2)cn1.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(O[C@@H]3CCC[C@H](CC(=O)O)C3)cc2)cn1.O=C(O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)nc3)cc2)C1
InChIInChI=1S/C30H38F3N3O3Si.C29H36F3N3O4Si.C23H22F3N3O3.C21H24F3N3O2Si.C9H16O2/c1-21(37)16-22-6-5-7-26(17-22)39-25-11-8-23(9-12-25)24-10-13-27(34-18-24)29-35-28(30(31,32)33)19-36(29)20-38-14-15-40(2,3)4;1-40(2,3)14-13-38-19-35-18-26(29(30,31)32)34-28(35)25-12-9-22(17-33-25)21-7-10-23(11-8-21)39-24-6-4-5-20(15-24)16-27(36)37;24-23(25,26)20-13-28-22(29-20)19-9-6-16(12-27-19)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31;1-30(2,3)11-10-29-14-27-13-19(21(22,23)24)26-20(27)18-9-6-16(12-25-18)15-4-7-17(28)8-5-15;1-7(10)5-8-3-2-4-9(11)6-8/h8-13,18-19,22,26H,5-7,14-17,20H2,1-4H3;7-12,17-18,20,24H,4-6,13-16,19H2,1-3H3,(H,36,37);4-9,12-14,18H,1-3,10-11H2,(H,28,29)(H,30,31);4-9,12-13,28H,10-11,14H2,1-3H3;8-9,11H,2-6H2,1H3/t22-,26-;20-,24+;14-,18+;;8-,9+/m100.1/s1
InChIKeyZQGFOHSCPFPVMX-KLSAETLTSA-N
MW2186.62 g/mol
LogP27.95
Rot. Bonds37

About 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one

1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one (PubChem CID 162190633) has the molecular formula C112H136F12N12O14Si3 and a molecular weight of 2186.62 g/mol. Its IUPAC name is 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one
PubChem CID162190633
Molecular FormulaC112H136F12N12O14Si3
Molecular Weight2186.62 g/mol
Exact Mass2184.94
IUPAC Name1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one
SMILESCC(=O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)nc3)cc2)C1.CC(=O)C[C@H]1CCC[C@H](O)C1.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(O)cc2)cn1.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(O[C@@H]3CCC[C@H](CC(=O)O)C3)cc2)cn1.O=C(O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)nc3)cc2)C1
InChIInChI=1S/C30H38F3N3O3Si.C29H36F3N3O4Si.C23H22F3N3O3.C21H24F3N3O2Si.C9H16O2/c1-21(37)16-22-6-5-7-26(17-22)39-25-11-8-23(9-12-25)24-10-13-27(34-18-24)29-35-28(30(31,32)33)19-36(29)20-38-14-15-40(2,3)4;1-40(2,3)14-13-38-19-35-18-26(29(30,31)32)34-28(35)25-12-9-22(17-33-25)21-7-10-23(11-8-21)39-24-6-4-5-20(15-24)16-27(36)37;24-23(25,26)20-13-28-22(29-20)19-9-6-16(12-27-19)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31;1-30(2,3)11-10-29-14-27-13-19(21(22,23)24)26-20(27)18-9-6-16(12-25-18)15-4-7-17(28)8-5-15;1-7(10)5-8-3-2-4-9(11)6-8/h8-13,18-19,22,26H,5-7,14-17,20H2,1-4H3;7-12,17-18,20,24H,4-6,13-16,19H2,1-3H3,(H,36,37);4-9,12-14,18H,1-3,10-11H2,(H,28,29)(H,30,31);4-9,12-13,28H,10-11,14H2,1-3H3;8-9,11H,2-6H2,1H3/t22-,26-;20-,24+;14-,18+;;8-,9+/m100.1/s1
InChIKeyZQGFOHSCPFPVMX-KLSAETLTSA-N
XLogP27.95
TPSA338.28 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds37
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002186.62
LogP ≤ 527.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?
The IUPAC name of 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one (CID 162190633) is 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?
The canonical SMILES for 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one is CC(=O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4nc(C(F)(F)F)cn4COCC[Si](C)(C)C)nc3)cc2)C1.CC(=O)C[C@H]1CCC[C@H](O)C1.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(O)cc2)cn1.C[Si](C)(C)CCOCn1cc(C(F)(F)F)nc1-c1ccc(-c2ccc(O[C@@H]3CCC[C@H](CC(=O)O)C3)cc2)cn1.O=C(O)C[C@H]1CCC[C@@H](Oc2ccc(-c3ccc(-c4ncc(C(F)(F)F)[nH]4)nc3)cc2)C1.
What is the InChIKey of 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?
The InChIKey is ZQGFOHSCPFPVMX-KLSAETLTSA-N. The full InChI is InChI=1S/C30H38F3N3O3Si.C29H36F3N3O4Si.C23H22F3N3O3.C21H24F3N3O2Si.C9H16O2/c1-21(37)16-22-6-5-7-26(17-22)39-25-11-8-23(9-12-25)24-10-13-27(34-18-24)29-35-28(30(31,32)33)19-36(29)20-38-14-15-40(2,3)4;1-40(2,3)14-13-38-19-35-18-26(29(30,31)32)34-28(35)25-12-9-22(17-33-25)21-7-10-23(11-8-21)39-24-6-4-5-20(15-24)16-27(36)37;24-23(25,26)20-13-28-22(29-20)19-9-6-16(12-27-19)15-4-7-17(8-5-15)32-18-3-1-2-14(10-18)11-21(30)31;1-30(2,3)11-10-29-14-27-13-19(21(22,23)24)26-20(27)18-9-6-16(12-25-18)15-4-7-17(28)8-5-15;1-7(10)5-8-3-2-4-9(11)6-8/h8-13,18-19,22,26H,5-7,14-17,20H2,1-4H3;7-12,17-18,20,24H,4-6,13-16,19H2,1-3H3,(H,36,37);4-9,12-14,18H,1-3,10-11H2,(H,28,29)(H,30,31);4-9,12-13,28H,10-11,14H2,1-3H3;8-9,11H,2-6H2,1H3/t22-,26-;20-,24+;14-,18+;;8-,9+/m100.1/s1.
What are the key properties of 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one?
1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one has a molecular weight of 2186.62 g/mol, XLogP of 27.95, 37 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-hydroxycyclohexyl]propan-2-one;2-[(1S,3R)-3-[4-[6-[5-(trifluoromethyl)-1H-imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenol;2-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]acetic acid;1-[(1S,3R)-3-[4-[6-[4-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]phenoxy]cyclohexyl]propan-2-one is sourced from PubChem (CID 162190633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).