N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide

C25H28F3N3O6S — CID 135374109

IUPACN-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
SMILESCCN(C[C@H](c1cccc(OC(F)(F)F)c1)N1CC[C@H](O)C1)C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O
InChIInChI=1S/C25H28F3N3O6S/c1-2-30(24(34)11-16-6-7-22-20(10-16)29-23(33)15-38(22,35)36)14-21(31-9-8-18(32)13-31)17-4-3-5-19(12-17)37-25(26,27)28/h3-7,10,12,18,21,32H,2,8-9,11,13-15H2,1H3,(H,29,33)/t18-,21+/m0/s1
InChIKeyMSSUFLCYOYDSTK-GHTZIAJQSA-N
MW555.58 g/mol
LogP2.51
Rot. Bonds8

About N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide

N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide (PubChem CID 135374109) has the molecular formula C25H28F3N3O6S and a molecular weight of 555.58 g/mol. Its IUPAC name is N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
PubChem CID135374109
Molecular FormulaC25H28F3N3O6S
Molecular Weight555.58 g/mol
Exact Mass555.17
IUPAC NameN-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide
SMILESCCN(C[C@H](c1cccc(OC(F)(F)F)c1)N1CC[C@H](O)C1)C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O
InChIInChI=1S/C25H28F3N3O6S/c1-2-30(24(34)11-16-6-7-22-20(10-16)29-23(33)15-38(22,35)36)14-21(31-9-8-18(32)13-31)17-4-3-5-19(12-17)37-25(26,27)28/h3-7,10,12,18,21,32H,2,8-9,11,13-15H2,1H3,(H,29,33)/t18-,21+/m0/s1
InChIKeyMSSUFLCYOYDSTK-GHTZIAJQSA-N
XLogP2.51
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
The IUPAC name of N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide (CID 135374109) is N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide.
What is the SMILES notation for N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
The canonical SMILES for N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide is CCN(C[C@H](c1cccc(OC(F)(F)F)c1)N1CC[C@H](O)C1)C(=O)Cc1ccc2c(c1)NC(=O)CS2(=O)=O.
What is the InChIKey of N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
The InChIKey is MSSUFLCYOYDSTK-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H28F3N3O6S/c1-2-30(24(34)11-16-6-7-22-20(10-16)29-23(33)15-38(22,35)36)14-21(31-9-8-18(32)13-31)17-4-3-5-19(12-17)37-25(26,27)28/h3-7,10,12,18,21,32H,2,8-9,11,13-15H2,1H3,(H,29,33)/t18-,21+/m0/s1.
What are the key properties of N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide?
N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide has a molecular weight of 555.58 g/mol, XLogP of 2.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(2S)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-[3-(trifluoromethoxy)phenyl]ethyl]-2-(1,1,3-trioxo-4H-1λ6,4-benzothiazin-6-yl)acetamide is sourced from PubChem (CID 135374109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).