[(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C20H20F3N5O4S — CID 159234050

IUPAC[(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H20F3N5O4S/c1-12-14(26-33(3,30)31)9-10-15(24-12)18-16(28(2)27-25-18)11-17(29)32-19(20(21,22)23)13-7-5-4-6-8-13/h4-10,19,26H,11H2,1-3H3/t19-/m0/s1
InChIKeyKTGDWWAOSNGHIR-IBGZPJMESA-N
MW483.47 g/mol
LogP2.95
Rot. Bonds7

About [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 159234050) has the molecular formula C20H20F3N5O4S and a molecular weight of 483.47 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
PubChem CID159234050
Molecular FormulaC20H20F3N5O4S
Molecular Weight483.47 g/mol
Exact Mass483.12
IUPAC Name[(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
SMILESCc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O
InChIInChI=1S/C20H20F3N5O4S/c1-12-14(26-33(3,30)31)9-10-15(24-12)18-16(28(2)27-25-18)11-17(29)32-19(20(21,22)23)13-7-5-4-6-8-13/h4-10,19,26H,11H2,1-3H3/t19-/m0/s1
InChIKeyKTGDWWAOSNGHIR-IBGZPJMESA-N
XLogP2.95
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.47
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 159234050) is [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is Cc1nc(-c2nnn(C)c2CC(=O)O[C@@H](c2ccccc2)C(F)(F)F)ccc1NS(C)(=O)=O.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
The InChIKey is KTGDWWAOSNGHIR-IBGZPJMESA-N. The full InChI is InChI=1S/C20H20F3N5O4S/c1-12-14(26-33(3,30)31)9-10-15(24-12)18-16(28(2)27-25-18)11-17(29)32-19(20(21,22)23)13-7-5-4-6-8-13/h4-10,19,26H,11H2,1-3H3/t19-/m0/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?
[(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 483.47 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-phenylethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 159234050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).