[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone

C23H24F2N2O2S — CID 174141655

IUPAC[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
SMILESCSN=CC1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)CCC1O
InChIInChI=1S/C23H24F2N2O2S/c1-30-26-12-14-13-27(10-9-21(14)28)23(29)18-11-17(18)15-5-2-3-6-16(15)22-19(24)7-4-8-20(22)25/h2-8,12,14,17-18,21,28H,9-11,13H2,1H3/t14?,17-,18+,21?/m0/s1
InChIKeyCJYQXQYUTOZALR-ILYDOWTOSA-N
MW430.52 g/mol
LogP4.29
Rot. Bonds5

About [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone

[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone (PubChem CID 174141655) has the molecular formula C23H24F2N2O2S and a molecular weight of 430.52 g/mol. Its IUPAC name is [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
PubChem CID174141655
Molecular FormulaC23H24F2N2O2S
Molecular Weight430.52 g/mol
Exact Mass430.15
IUPAC Name[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone
SMILESCSN=CC1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)CCC1O
InChIInChI=1S/C23H24F2N2O2S/c1-30-26-12-14-13-27(10-9-21(14)28)23(29)18-11-17(18)15-5-2-3-6-16(15)22-19(24)7-4-8-20(22)25/h2-8,12,14,17-18,21,28H,9-11,13H2,1H3/t14?,17-,18+,21?/m0/s1
InChIKeyCJYQXQYUTOZALR-ILYDOWTOSA-N
XLogP4.29
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone (CID 174141655) is [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone is CSN=CC1CN(C(=O)[C@@H]2C[C@H]2c2ccccc2-c2c(F)cccc2F)CCC1O.
What is the InChIKey of [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
The InChIKey is CJYQXQYUTOZALR-ILYDOWTOSA-N. The full InChI is InChI=1S/C23H24F2N2O2S/c1-30-26-12-14-13-27(10-9-21(14)28)23(29)18-11-17(18)15-5-2-3-6-16(15)22-19(24)7-4-8-20(22)25/h2-8,12,14,17-18,21,28H,9-11,13H2,1H3/t14?,17-,18+,21?/m0/s1.
What are the key properties of [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone?
[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone has a molecular weight of 430.52 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropyl]-[4-hydroxy-3-(methylsulfanyliminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 174141655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).