N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide

C16H19F4N3O3S — CID 89095159

IUPACN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)CC(F)(F)F)ccc2F)CS1(=O)=O
InChIInChI=1S/C16H19F4N3O3S/c1-14(2)13(21)23-15(3,8-27(14,25)26)10-6-9(4-5-11(10)17)22-12(24)7-16(18,19)20/h4-6H,7-8H2,1-3H3,(H2,21,23)(H,22,24)/t15-/m0/s1
InChIKeyVQHARPRCUQTSRZ-HNNXBMFYSA-N
MW409.41 g/mol
LogP2.50
Rot. Bonds3

About N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide

N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide (PubChem CID 89095159) has the molecular formula C16H19F4N3O3S and a molecular weight of 409.41 g/mol. Its IUPAC name is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
PubChem CID89095159
Molecular FormulaC16H19F4N3O3S
Molecular Weight409.41 g/mol
Exact Mass409.11
IUPAC NameN-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide
SMILESCC1(C)C(N)=N[C@](C)(c2cc(NC(=O)CC(F)(F)F)ccc2F)CS1(=O)=O
InChIInChI=1S/C16H19F4N3O3S/c1-14(2)13(21)23-15(3,8-27(14,25)26)10-6-9(4-5-11(10)17)22-12(24)7-16(18,19)20/h4-6H,7-8H2,1-3H3,(H2,21,23)(H,22,24)/t15-/m0/s1
InChIKeyVQHARPRCUQTSRZ-HNNXBMFYSA-N
XLogP2.50
TPSA101.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide (CID 89095159) is N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide is CC1(C)C(N)=N[C@](C)(c2cc(NC(=O)CC(F)(F)F)ccc2F)CS1(=O)=O.
What is the InChIKey of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
The InChIKey is VQHARPRCUQTSRZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19F4N3O3S/c1-14(2)13(21)23-15(3,8-27(14,25)26)10-6-9(4-5-11(10)17)22-12(24)7-16(18,19)20/h4-6H,7-8H2,1-3H3,(H2,21,23)(H,22,24)/t15-/m0/s1.
What are the key properties of N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide?
N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide has a molecular weight of 409.41 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-fluorophenyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 89095159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).