2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C19H19F8N3O3S — CID 71582958

IUPAC2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H19F8N3O3S/c1-8(2)13(30-16(32)33-7-17(21,22)18(23,24)19(25,26)27)14(31)28-9(3)15-29-11-5-4-10(20)6-12(11)34-15/h4-6,8-9,13H,7H2,1-3H3,(H,28,31)(H,30,32)/t9-,13+/m1/s1
InChIKeyYJJMOLSEKJHYBL-RNCFNFMXSA-N
MW521.43 g/mol
LogP5.20
Rot. Bonds8

About 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71582958) has the molecular formula C19H19F8N3O3S and a molecular weight of 521.43 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71582958
Molecular FormulaC19H19F8N3O3S
Molecular Weight521.43 g/mol
Exact Mass521.10
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1
InChIInChI=1S/C19H19F8N3O3S/c1-8(2)13(30-16(32)33-7-17(21,22)18(23,24)19(25,26)27)14(31)28-9(3)15-29-11-5-4-10(20)6-12(11)34-15/h4-6,8-9,13H,7H2,1-3H3,(H,28,31)(H,30,32)/t9-,13+/m1/s1
InChIKeyYJJMOLSEKJHYBL-RNCFNFMXSA-N
XLogP5.20
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.43
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71582958) is 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCC(F)(F)C(F)(F)C(F)(F)F)C(=O)N[C@H](C)c1nc2ccc(F)cc2s1.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YJJMOLSEKJHYBL-RNCFNFMXSA-N. The full InChI is InChI=1S/C19H19F8N3O3S/c1-8(2)13(30-16(32)33-7-17(21,22)18(23,24)19(25,26)27)14(31)28-9(3)15-29-11-5-4-10(20)6-12(11)34-15/h4-6,8-9,13H,7H2,1-3H3,(H,28,31)(H,30,32)/t9-,13+/m1/s1.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 521.43 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl N-[(2S)-1-[[(1R)-1-(6-fluoro-1,3-benzothiazol-2-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71582958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).