methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate

C31H43F2N3O4S — CID 140531001

IUPACmethyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(OC(F)F)(C5)C4)c(SC3CCCCC3)n2)C1
InChIInChI=1S/C31H43F2N3O4S/c1-39-26(37)14-19-6-5-11-36(18-19)25-10-9-24(29(34-25)41-23-7-3-2-4-8-23)28(38)35-27-21-12-20-13-22(27)17-31(15-20,16-21)40-30(32)33/h9-10,19-23,27,30H,2-8,11-18H2,1H3,(H,35,38)/t19-,20?,21-,22-,27?,31?/m0/s1
InChIKeyUMLOPGFYLIXSOK-QJJXTRNASA-N
MW591.77 g/mol
LogP6.20
Rot. Bonds9

About methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate

methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate (PubChem CID 140531001) has the molecular formula C31H43F2N3O4S and a molecular weight of 591.77 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
PubChem CID140531001
Molecular FormulaC31H43F2N3O4S
Molecular Weight591.77 g/mol
Exact Mass591.29
IUPAC Namemethyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate
SMILESCOC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(OC(F)F)(C5)C4)c(SC3CCCCC3)n2)C1
InChIInChI=1S/C31H43F2N3O4S/c1-39-26(37)14-19-6-5-11-36(18-19)25-10-9-24(29(34-25)41-23-7-3-2-4-8-23)28(38)35-27-21-12-20-13-22(27)17-31(15-20,16-21)40-30(32)33/h9-10,19-23,27,30H,2-8,11-18H2,1H3,(H,35,38)/t19-,20?,21-,22-,27?,31?/m0/s1
InChIKeyUMLOPGFYLIXSOK-QJJXTRNASA-N
XLogP6.20
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.77
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate (CID 140531001) is methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate is COC(=O)C[C@@H]1CCCN(c2ccc(C(=O)NC3[C@H]4CC5C[C@H]3CC(OC(F)F)(C5)C4)c(SC3CCCCC3)n2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
The InChIKey is UMLOPGFYLIXSOK-QJJXTRNASA-N. The full InChI is InChI=1S/C31H43F2N3O4S/c1-39-26(37)14-19-6-5-11-36(18-19)25-10-9-24(29(34-25)41-23-7-3-2-4-8-23)28(38)35-27-21-12-20-13-22(27)17-31(15-20,16-21)40-30(32)33/h9-10,19-23,27,30H,2-8,11-18H2,1H3,(H,35,38)/t19-,20?,21-,22-,27?,31?/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate?
methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 591.77 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[6-cyclohexylsulfanyl-5-[[(1S,3S)-5-(difluoromethoxy)-2-adamantyl]carbamoyl]-2-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 140531001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).