N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide

C20H20F3N3O3S — CID 86709021

IUPACN-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCC(F)(F)C[C@@H]1COc1ccc(-c2ncc(C#N)cc2F)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-30(27,28)26-18-6-7-20(22,23)9-15(18)12-29-16-4-2-14(3-5-16)19-17(21)8-13(10-24)11-25-19/h2-5,8,11,15,18,26H,6-7,9,12H2,1H3/t15-,18+/m1/s1
InChIKeyURHUFEZAHMEIRC-QAPCUYQASA-N
MW439.46 g/mol
LogP3.49
Rot. Bonds6

About N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide

N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide (PubChem CID 86709021) has the molecular formula C20H20F3N3O3S and a molecular weight of 439.46 g/mol. Its IUPAC name is N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide
PubChem CID86709021
Molecular FormulaC20H20F3N3O3S
Molecular Weight439.46 g/mol
Exact Mass439.12
IUPAC NameN-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)N[C@H]1CCC(F)(F)C[C@@H]1COc1ccc(-c2ncc(C#N)cc2F)cc1
InChIInChI=1S/C20H20F3N3O3S/c1-30(27,28)26-18-6-7-20(22,23)9-15(18)12-29-16-4-2-14(3-5-16)19-17(21)8-13(10-24)11-25-19/h2-5,8,11,15,18,26H,6-7,9,12H2,1H3/t15-,18+/m1/s1
InChIKeyURHUFEZAHMEIRC-QAPCUYQASA-N
XLogP3.49
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide?
The IUPAC name of N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide (CID 86709021) is N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide?
The canonical SMILES for N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide is CS(=O)(=O)N[C@H]1CCC(F)(F)C[C@@H]1COc1ccc(-c2ncc(C#N)cc2F)cc1.
What is the InChIKey of N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide?
The InChIKey is URHUFEZAHMEIRC-QAPCUYQASA-N. The full InChI is InChI=1S/C20H20F3N3O3S/c1-30(27,28)26-18-6-7-20(22,23)9-15(18)12-29-16-4-2-14(3-5-16)19-17(21)8-13(10-24)11-25-19/h2-5,8,11,15,18,26H,6-7,9,12H2,1H3/t15-,18+/m1/s1.
What are the key properties of N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide?
N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide has a molecular weight of 439.46 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-[[4-(5-cyano-3-fluoro-2-pyridinyl)phenoxy]methyl]-4,4-difluorocyclohexyl]methanesulfonamide is sourced from PubChem (CID 86709021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).