1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one

C23H24F7N5O3S — CID 134332838

IUPAC1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one
SMILESCCc1ccc(C(=O)CC(NC(O)Cc2nn[nH]n2)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1
InChIInChI=1S/C23H24F7N5O3S/c1-2-14-5-7-18(39-14)17(36)12-21(23(28,29)30,31-20(37)11-19-32-34-35-33-19)15-6-4-13(10-16(15)24)38-9-3-8-22(25,26)27/h4-7,10,20,31,37H,2-3,8-9,11-12H2,1H3,(H,32,33,34,35)
InChIKeyFOMBRFZJAMZJKU-UHFFFAOYSA-N
MW583.53 g/mol
LogP4.87
Rot. Bonds13

About 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one

1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one (PubChem CID 134332838) has the molecular formula C23H24F7N5O3S and a molecular weight of 583.53 g/mol. Its IUPAC name is 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one.

Molecular Properties

Compound Name1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one
PubChem CID134332838
Molecular FormulaC23H24F7N5O3S
Molecular Weight583.53 g/mol
Exact Mass583.15
IUPAC Name1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one
SMILESCCc1ccc(C(=O)CC(NC(O)Cc2nn[nH]n2)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1
InChIInChI=1S/C23H24F7N5O3S/c1-2-14-5-7-18(39-14)17(36)12-21(23(28,29)30,31-20(37)11-19-32-34-35-33-19)15-6-4-13(10-16(15)24)38-9-3-8-22(25,26)27/h4-7,10,20,31,37H,2-3,8-9,11-12H2,1H3,(H,32,33,34,35)
InChIKeyFOMBRFZJAMZJKU-UHFFFAOYSA-N
XLogP4.87
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.53
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one?
The IUPAC name of 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one (CID 134332838) is 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one.
What is the SMILES notation for 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one?
The canonical SMILES for 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one is CCc1ccc(C(=O)CC(NC(O)Cc2nn[nH]n2)(c2ccc(OCCCC(F)(F)F)cc2F)C(F)(F)F)s1.
What is the InChIKey of 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one?
The InChIKey is FOMBRFZJAMZJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F7N5O3S/c1-2-14-5-7-18(39-14)17(36)12-21(23(28,29)30,31-20(37)11-19-32-34-35-33-19)15-6-4-13(10-16(15)24)38-9-3-8-22(25,26)27/h4-7,10,20,31,37H,2-3,8-9,11-12H2,1H3,(H,32,33,34,35).
What are the key properties of 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one?
1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one has a molecular weight of 583.53 g/mol, XLogP of 4.87, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-ethylthiophen-2-yl)-4,4,4-trifluoro-3-[2-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]-3-[[1-hydroxy-2-(2H-tetrazol-5-yl)ethyl]amino]butan-1-one is sourced from PubChem (CID 134332838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).