[[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C19H14BrF5NO5PS — CID 175683126

IUPAC[[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCC(NC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H14BrF5NO5PS/c1-9(10-3-2-4-12(7-10)31-19(23,24)25)26-17(27)11-5-6-14-13(8-11)15(20)16(33-14)18(21,22)32(28,29)30/h2-9H,1H3,(H,26,27)(H2,28,29,30)
InChIKeyZCUGSZFSLNXTLO-UHFFFAOYSA-N
MW574.26 g/mol
LogP6.28
Rot. Bonds6

About [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683126) has the molecular formula C19H14BrF5NO5PS and a molecular weight of 574.26 g/mol. Its IUPAC name is [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683126
Molecular FormulaC19H14BrF5NO5PS
Molecular Weight574.26 g/mol
Exact Mass572.94
IUPAC Name[[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESCC(NC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H14BrF5NO5PS/c1-9(10-3-2-4-12(7-10)31-19(23,24)25)26-17(27)11-5-6-14-13(8-11)15(20)16(33-14)18(21,22)32(28,29)30/h2-9H,1H3,(H,26,27)(H2,28,29,30)
InChIKeyZCUGSZFSLNXTLO-UHFFFAOYSA-N
XLogP6.28
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.26
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[[3-bromo-5-[[(1S)-1-pyridin-3-ylethyl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]-hydroxy-oxophosphanium
CID 176640227
methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69052819
butan-2-amine;N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 171931063
(2R)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120526943
(2S)-2-[[3-(trifluoromethoxy)benzoyl]amino]propanoic acid
CID 120525960
2-methyl-N-[1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 160840469
(3R)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;(3S)-3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide;3-hydroxy-4,4-dimethyl-N-[(1S)-1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 157286212
N-[(1S)-2-hydroxy-1-phenylethyl]-3-(trifluoromethoxy)benzamide
CID 110001668
2-(2-cyclopropyl-2-oxoethyl)-6-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pyridine-4-carboxamide
CID 159988317
3-bromo-N-[1-[3-(difluoromethoxy)phenyl]ethyl]-5-fluorobenzamide
CID 55710254
4,4,5,5-tetrafluoro-3-hydroxy-3-methyl-N-[1-[3-(trifluoromethoxy)phenyl]ethyl]pentanamide
CID 139414552
2-oxo-N-[1-[4-(trifluoromethoxy)phenyl]ethyl]-1,3-dihydrobenzimidazole-5-carboxamide
CID 174334932

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683126) is [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is CC(NC(=O)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is ZCUGSZFSLNXTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrF5NO5PS/c1-9(10-3-2-4-12(7-10)31-19(23,24)25)26-17(27)11-5-6-14-13(8-11)15(20)16(33-14)18(21,22)32(28,29)30/h2-9H,1H3,(H,26,27)(H2,28,29,30).
What are the key properties of [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 574.26 g/mol, XLogP of 6.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).