4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride

C121H165F5N10O9Si2 — CID 159216208

IUPAC4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride
SMILESC.C.C.CC(C)(C)[Si](C)(C)O[C@H](c1ccc(F)cc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.CCCC1=NCC(C)=C1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(F)cc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(F)cc4)C3)cc2)n[nH]1.F
InChIInChI=1S/C32H44FN3O2Si.2C26H30FN3O2.C26H35FO3Si.C8H13N.3CH4.FH/c1-22-18-29(35-34-22)21-36(5)31(37)26-11-8-23(9-12-26)19-24-10-13-27(20-24)30(25-14-16-28(33)17-15-25)38-39(6,7)32(2,3)4;2*1-17-13-24(29-28-17)16-30(2)26(32)21-6-3-18(4-7-21)14-19-5-8-22(15-19)25(31)20-9-11-23(27)12-10-20;1-26(2,3)31(4,5)30-24(20-12-14-23(27)15-13-20)22-11-8-19(17-22)16-18-6-9-21(10-7-18)25(28)29;1-3-4-8-5-7(2)6-9-8;;;;/h8-9,11-12,14-18,24,27,30H,10,13,19-21H2,1-7H3,(H,34,35);2*3-4,6-7,9-13,19,22,25,31H,5,8,14-16H2,1-2H3,(H,28,29);6-7,9-10,12-15,19,22,24H,8,11,16-17H2,1-5H3,(H,28,29);5H,3-4,6H2,1-2H3;3*1H4;1H/t24?,27-,30+;19?,22-,25+;19-,22-,25+;19?,22-,24+;;;;;/m0000...../s1
InChIKeyKRCHWIVRHIOBBX-NOOZSAHWSA-N
MW2054.87 g/mol
LogP28.99
Rot. Bonds32

About 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride

4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride (PubChem CID 159216208) has the molecular formula C121H165F5N10O9Si2 and a molecular weight of 2054.87 g/mol. Its IUPAC name is 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride.

Molecular Properties

Compound Name4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride
PubChem CID159216208
Molecular FormulaC121H165F5N10O9Si2
Molecular Weight2054.87 g/mol
Exact Mass2053.22
IUPAC Name4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride
SMILESC.C.C.CC(C)(C)[Si](C)(C)O[C@H](c1ccc(F)cc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.CCCC1=NCC(C)=C1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(F)cc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(F)cc4)C3)cc2)n[nH]1.F
InChIInChI=1S/C32H44FN3O2Si.2C26H30FN3O2.C26H35FO3Si.C8H13N.3CH4.FH/c1-22-18-29(35-34-22)21-36(5)31(37)26-11-8-23(9-12-26)19-24-10-13-27(20-24)30(25-14-16-28(33)17-15-25)38-39(6,7)32(2,3)4;2*1-17-13-24(29-28-17)16-30(2)26(32)21-6-3-18(4-7-21)14-19-5-8-22(15-19)25(31)20-9-11-23(27)12-10-20;1-26(2,3)31(4,5)30-24(20-12-14-23(27)15-13-20)22-11-8-19(17-22)16-18-6-9-21(10-7-18)25(28)29;1-3-4-8-5-7(2)6-9-8;;;;/h8-9,11-12,14-18,24,27,30H,10,13,19-21H2,1-7H3,(H,34,35);2*3-4,6-7,9-13,19,22,25,31H,5,8,14-16H2,1-2H3,(H,28,29);6-7,9-10,12-15,19,22,24H,8,11,16-17H2,1-5H3,(H,28,29);5H,3-4,6H2,1-2H3;3*1H4;1H/t24?,27-,30+;19?,22-,25+;19-,22-,25+;19?,22-,24+;;;;;/m0000...../s1
InChIKeyKRCHWIVRHIOBBX-NOOZSAHWSA-N
XLogP28.99
TPSA255.55 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002054.87
LogP ≤ 528.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride?
The IUPAC name of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride (CID 159216208) is 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride.
What is the SMILES notation for 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride?
The canonical SMILES for 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride is C.C.C.CC(C)(C)[Si](C)(C)O[C@H](c1ccc(F)cc1)[C@H]1CCC(Cc2ccc(C(=O)O)cc2)C1.CCCC1=NCC(C)=C1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O)c4ccc(F)cc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(CC3CC[C@H]([C@H](O[Si](C)(C)C(C)(C)C)c4ccc(F)cc4)C3)cc2)n[nH]1.Cc1cc(CN(C)C(=O)c2ccc(C[C@@H]3CC[C@H]([C@H](O)c4ccc(F)cc4)C3)cc2)n[nH]1.F.
What is the InChIKey of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride?
The InChIKey is KRCHWIVRHIOBBX-NOOZSAHWSA-N. The full InChI is InChI=1S/C32H44FN3O2Si.2C26H30FN3O2.C26H35FO3Si.C8H13N.3CH4.FH/c1-22-18-29(35-34-22)21-36(5)31(37)26-11-8-23(9-12-26)19-24-10-13-27(20-24)30(25-14-16-28(33)17-15-25)38-39(6,7)32(2,3)4;2*1-17-13-24(29-28-17)16-30(2)26(32)21-6-3-18(4-7-21)14-19-5-8-22(15-19)25(31)20-9-11-23(27)12-10-20;1-26(2,3)31(4,5)30-24(20-12-14-23(27)15-13-20)22-11-8-19(17-22)16-18-6-9-21(10-7-18)25(28)29;1-3-4-8-5-7(2)6-9-8;;;;/h8-9,11-12,14-18,24,27,30H,10,13,19-21H2,1-7H3,(H,34,35);2*3-4,6-7,9-13,19,22,25,31H,5,8,14-16H2,1-2H3,(H,28,29);6-7,9-10,12-15,19,22,24H,8,11,16-17H2,1-5H3,(H,28,29);5H,3-4,6H2,1-2H3;3*1H4;1H/t24?,27-,30+;19?,22-,25+;19-,22-,25+;19?,22-,24+;;;;;/m0000...../s1.
What are the key properties of 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride?
4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride has a molecular weight of 2054.87 g/mol, XLogP of 28.99, 32 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]benzoic acid;4-[[(3S)-3-[(S)-[tert-butyl(dimethyl)silyl]oxy-(4-fluorophenyl)methyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(1R,3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;4-[[(3S)-3-[(S)-(4-fluorophenyl)-hydroxymethyl]cyclopentyl]methyl]-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]benzamide;methane;3-methyl-5-propyl-2H-pyrrole;hydrofluoride is sourced from PubChem (CID 159216208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).