methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate

C31H45F2N3O6Si — CID 171617863

IUPACmethyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C(=O)Nc2ccc(OC)nc2OC(F)F)c2ccccc2C(C)CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C31H45F2N3O6Si/c1-20(19-41-43(7,8)31(2,3)4)23-11-9-10-12-25(23)36(22-15-13-21(14-16-22)28(37)40-6)30(38)34-24-17-18-26(39-5)35-27(24)42-29(32)33/h9-12,17-18,20-22,29H,13-16,19H2,1-8H3,(H,34,38)
InChIKeyWGCLJXXWZINSBL-UHFFFAOYSA-N
MW621.80 g/mol
LogP7.59
Rot. Bonds11

About methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate

methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate (PubChem CID 171617863) has the molecular formula C31H45F2N3O6Si and a molecular weight of 621.80 g/mol. Its IUPAC name is methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate
PubChem CID171617863
Molecular FormulaC31H45F2N3O6Si
Molecular Weight621.80 g/mol
Exact Mass621.30
IUPAC Namemethyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(N(C(=O)Nc2ccc(OC)nc2OC(F)F)c2ccccc2C(C)CO[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C31H45F2N3O6Si/c1-20(19-41-43(7,8)31(2,3)4)23-11-9-10-12-25(23)36(22-15-13-21(14-16-22)28(37)40-6)30(38)34-24-17-18-26(39-5)35-27(24)42-29(32)33/h9-12,17-18,20-22,29H,13-16,19H2,1-8H3,(H,34,38)
InChIKeyWGCLJXXWZINSBL-UHFFFAOYSA-N
XLogP7.59
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.80
LogP ≤ 57.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate (CID 171617863) is methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate is COC(=O)C1CCC(N(C(=O)Nc2ccc(OC)nc2OC(F)F)c2ccccc2C(C)CO[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate?
The InChIKey is WGCLJXXWZINSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F2N3O6Si/c1-20(19-41-43(7,8)31(2,3)4)23-11-9-10-12-25(23)36(22-15-13-21(14-16-22)28(37)40-6)30(38)34-24-17-18-26(39-5)35-27(24)42-29(32)33/h9-12,17-18,20-22,29H,13-16,19H2,1-8H3,(H,34,38).
What are the key properties of methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate?
methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate has a molecular weight of 621.80 g/mol, XLogP of 7.59, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-N-[[2-(difluoromethoxy)-6-methoxy-3-pyridinyl]carbamoyl]anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 171617863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).