[[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

C17H11BrF5N2O4PS — CID 175683055

IUPAC[[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCc1cncc(C(F)(F)F)c1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C17H11BrF5N2O4PS/c18-13-11-4-9(1-2-12(11)31-14(13)17(22,23)30(27,28)29)15(26)25-6-8-3-10(7-24-5-8)16(19,20)21/h1-5,7H,6H2,(H,25,26)(H2,27,28,29)
InChIKeyUAGOHWKLGRCRKD-UHFFFAOYSA-N
MW545.22 g/mol
LogP5.23
Rot. Bonds5

About [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid

[[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (PubChem CID 175683055) has the molecular formula C17H11BrF5N2O4PS and a molecular weight of 545.22 g/mol. Its IUPAC name is [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
PubChem CID175683055
Molecular FormulaC17H11BrF5N2O4PS
Molecular Weight545.22 g/mol
Exact Mass543.93
IUPAC Name[[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
SMILESO=C(NCc1cncc(C(F)(F)F)c1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIInChI=1S/C17H11BrF5N2O4PS/c18-13-11-4-9(1-2-12(11)31-14(13)17(22,23)30(27,28)29)15(26)25-6-8-3-10(7-24-5-8)16(19,20)21/h1-5,7H,6H2,(H,25,26)(H2,27,28,29)
InChIKeyUAGOHWKLGRCRKD-UHFFFAOYSA-N
XLogP5.23
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.22
LogP ≤ 55.23
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-[(1,3,5-trimethylpyrazol-4-yl)methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683147
[[3-bromo-5-[2-(triazol-1-yl)ethylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683165
[[3-bromo-5-[[(1R,5S)-3-oxabicyclo[3.1.0]hexan-6-yl]carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683081
[[3-bromo-5-[(6-phenylsulfanyl-3-pyridinyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683124
[[3-bromo-5-[methyl-(3-phenoxyphenyl)carbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid
CID 175683045
3-bromo-N-[[4-(trifluoromethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 56599940
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
N-[[5-(furan-2-yl)-3-pyridinyl]methyl]-4-(trifluoromethyl)benzamide
CID 121197015
N-[(5-cyclopropyl-3-pyridinyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 122246902
2-hydroxy-2-phenyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]acetamide;1,1,1-trifluoroethane
CID 143659050
(2S)-2-phenyl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]butanamide
CID 141140195
6-methoxy-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-3-carboxamide
CID 27009221

Frequently Asked Questions

What is the IUPAC name of [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid (CID 175683055) is [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is O=C(NCc1cncc(C(F)(F)F)c1)c1ccc2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1.
What is the InChIKey of [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
The InChIKey is UAGOHWKLGRCRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF5N2O4PS/c18-13-11-4-9(1-2-12(11)31-14(13)17(22,23)30(27,28)29)15(26)25-6-8-3-10(7-24-5-8)16(19,20)21/h1-5,7H,6H2,(H,25,26)(H2,27,28,29).
What are the key properties of [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid?
[[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid has a molecular weight of 545.22 g/mol, XLogP of 5.23, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-bromo-5-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]-1-benzothiophen-2-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 175683055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).