(2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide

C26H22F7N3O6S — CID 138596514

IUPAC(2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(=O)[C@@](C)(O)C(F)(F)F)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F
InChIInChI=1S/C26H22F7N3O6S/c1-24(38,26(31,32)33)23(37)34-12-15-13-36(43(39,40)16-7-8-17(27)21(11-16)41-2)19-10-14(6-9-20(19)42-15)18-4-3-5-22(35-18)25(28,29)30/h3-11,15,38H,12-13H2,1-2H3,(H,34,37)/t15-,24+/m0/s1
InChIKeyQTLACPQHACCKAU-IZHWHUGBSA-N
MW637.53 g/mol
LogP4.30
Rot. Bonds7

About (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide

(2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide (PubChem CID 138596514) has the molecular formula C26H22F7N3O6S and a molecular weight of 637.53 g/mol. Its IUPAC name is (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide.

Molecular Properties

Compound Name(2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
PubChem CID138596514
Molecular FormulaC26H22F7N3O6S
Molecular Weight637.53 g/mol
Exact Mass637.11
IUPAC Name(2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide
SMILESCOc1cc(S(=O)(=O)N2C[C@H](CNC(=O)[C@@](C)(O)C(F)(F)F)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F
InChIInChI=1S/C26H22F7N3O6S/c1-24(38,26(31,32)33)23(37)34-12-15-13-36(43(39,40)16-7-8-17(27)21(11-16)41-2)19-10-14(6-9-20(19)42-15)18-4-3-5-22(35-18)25(28,29)30/h3-11,15,38H,12-13H2,1-2H3,(H,34,37)/t15-,24+/m0/s1
InChIKeyQTLACPQHACCKAU-IZHWHUGBSA-N
XLogP4.30
TPSA118.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
The IUPAC name of (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide (CID 138596514) is (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide.
What is the SMILES notation for (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
The canonical SMILES for (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide is COc1cc(S(=O)(=O)N2C[C@H](CNC(=O)[C@@](C)(O)C(F)(F)F)Oc3ccc(-c4cccc(C(F)(F)F)n4)cc32)ccc1F.
What is the InChIKey of (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
The InChIKey is QTLACPQHACCKAU-IZHWHUGBSA-N. The full InChI is InChI=1S/C26H22F7N3O6S/c1-24(38,26(31,32)33)23(37)34-12-15-13-36(43(39,40)16-7-8-17(27)21(11-16)41-2)19-10-14(6-9-20(19)42-15)18-4-3-5-22(35-18)25(28,29)30/h3-11,15,38H,12-13H2,1-2H3,(H,34,37)/t15-,24+/m0/s1.
What are the key properties of (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide?
(2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide has a molecular weight of 637.53 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,3-trifluoro-N-[[(2S)-4-(4-fluoro-3-methoxyphenyl)sulfonyl-6-[6-(trifluoromethyl)-2-pyridinyl]-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-2-hydroxy-2-methylpropanamide is sourced from PubChem (CID 138596514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).