(1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine

C22H17F4N3O3S — CID 164915696

IUPAC(1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine
SMILESCS(=O)(=O)c1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C22H17F4N3O3S/c1-33(30,31)20-9-8-16(23)18(28-20)11-17(27)13-4-2-3-5-14(13)21-15-7-6-12(22(24,25)26)10-19(15)32-29-21/h2-10,17H,11,27H2,1H3/t17-/m0/s1
InChIKeyAKPQBRPJTJOJKY-KRWDZBQOSA-N
MW479.46 g/mol
LogP4.69
Rot. Bonds5

About (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine

(1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine (PubChem CID 164915696) has the molecular formula C22H17F4N3O3S and a molecular weight of 479.46 g/mol. Its IUPAC name is (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine
PubChem CID164915696
Molecular FormulaC22H17F4N3O3S
Molecular Weight479.46 g/mol
Exact Mass479.09
IUPAC Name(1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine
SMILESCS(=O)(=O)c1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C22H17F4N3O3S/c1-33(30,31)20-9-8-16(23)18(28-20)11-17(27)13-4-2-3-5-14(13)21-15-7-6-12(22(24,25)26)10-19(15)32-29-21/h2-10,17H,11,27H2,1H3/t17-/m0/s1
InChIKeyAKPQBRPJTJOJKY-KRWDZBQOSA-N
XLogP4.69
TPSA99.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine?
The IUPAC name of (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine (CID 164915696) is (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine.
What is the SMILES notation for (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine?
The canonical SMILES for (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine is CS(=O)(=O)c1ccc(F)c(C[C@H](N)c2ccccc2-c2noc3cc(C(F)(F)F)ccc23)n1.
What is the InChIKey of (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine?
The InChIKey is AKPQBRPJTJOJKY-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H17F4N3O3S/c1-33(30,31)20-9-8-16(23)18(28-20)11-17(27)13-4-2-3-5-14(13)21-15-7-6-12(22(24,25)26)10-19(15)32-29-21/h2-10,17H,11,27H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine?
(1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine has a molecular weight of 479.46 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-(3-fluoro-6-methylsulfonyl-2-pyridinyl)-1-[2-[6-(trifluoromethyl)-1,2-benzoxazol-3-yl]phenyl]ethanamine is sourced from PubChem (CID 164915696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).