tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium

C54H40F12N12O7P+ — CID 171615178

IUPACtris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(O[P+](O)(Oc2c(C(N)=O)c(C)nn2-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)Oc2c(C(N)=O)c(C)nn2-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c1C(N)=O
InChIInChI=1S/C54H39F12N12O7P/c1-25-43(46(67)79)49(76(73-25)40-19-28(4-7-70-40)10-31-13-34(52(58,59)60)22-37(55)16-31)83-86(82,84-50-44(47(68)80)26(2)74-77(50)41-20-29(5-8-71-41)11-32-14-35(53(61,62)63)23-38(56)17-32)85-51-45(48(69)81)27(3)75-78(51)42-21-30(6-9-72-42)12-33-15-36(54(64,65)66)24-39(57)18-33/h4-9,13-24,82H,10-12H2,1-3H3,(H5-,67,68,69,79,80,81)/p+1
InChIKeyOWHPMBLKTPJMKY-UHFFFAOYSA-O
MW1227.94 g/mol
LogP10.10
Rot. Bonds18

About tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium

tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium (PubChem CID 171615178) has the molecular formula C54H40F12N12O7P+ and a molecular weight of 1227.94 g/mol. Its IUPAC name is tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium.

Molecular Properties

Compound Nametris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium
PubChem CID171615178
Molecular FormulaC54H40F12N12O7P+
Molecular Weight1227.94 g/mol
Exact Mass1227.27
IUPAC Nametris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium
SMILESCc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(O[P+](O)(Oc2c(C(N)=O)c(C)nn2-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)Oc2c(C(N)=O)c(C)nn2-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c1C(N)=O
InChIInChI=1S/C54H39F12N12O7P/c1-25-43(46(67)79)49(76(73-25)40-19-28(4-7-70-40)10-31-13-34(52(58,59)60)22-37(55)16-31)83-86(82,84-50-44(47(68)80)26(2)74-77(50)41-20-29(5-8-71-41)11-32-14-35(53(61,62)63)23-38(56)17-32)85-51-45(48(69)81)27(3)75-78(51)42-21-30(6-9-72-42)12-33-15-36(54(64,65)66)24-39(57)18-33/h4-9,13-24,82H,10-12H2,1-3H3,(H5-,67,68,69,79,80,81)/p+1
InChIKeyOWHPMBLKTPJMKY-UHFFFAOYSA-O
XLogP10.10
TPSA269.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001227.94
LogP ≤ 510.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-(hydroxymethyl)-3-methylpyrazole-4-carboxamide
CID 156852766
5-(bromomethyl)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxamide
CID 167515447
dibenzyl [4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]methyl phosphate
CID 167515466
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methylpyrazole-3-carboxylic acid
CID 156852723
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-5-methoxycarbonylpyrazole-3-carboxylic acid
CID 156852733
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methyl-4H-triazole-5-carboxamide
CID 156852896
2-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 166732137
1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]pyrazole-3-carboxylic acid
CID 156852785
3-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-6,7-dihydro-5H-benzotriazol-4-one
CID 170311847
(4R)-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-4,5,6,7-tetrahydrobenzotriazol-4-amine
CID 169001564
(2E)-2-[[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]hydrazinylidene]-3-(methylamino)propanal
CID 156852805
ethyl 1-[4-[[3-(difluoromethyl)-5-fluorophenyl]methyl]-2-pyridinyl]-3-methylpyrazole-4-carboxylate
CID 156852713

Frequently Asked Questions

What is the IUPAC name of tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium?
The IUPAC name of tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium (CID 171615178) is tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium.
What is the SMILES notation for tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium?
The canonical SMILES for tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium is Cc1nn(-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c(O[P+](O)(Oc2c(C(N)=O)c(C)nn2-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)Oc2c(C(N)=O)c(C)nn2-c2cc(Cc3cc(F)cc(C(F)(F)F)c3)ccn2)c1C(N)=O.
What is the InChIKey of tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium?
The InChIKey is OWHPMBLKTPJMKY-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H39F12N12O7P/c1-25-43(46(67)79)49(76(73-25)40-19-28(4-7-70-40)10-31-13-34(52(58,59)60)22-37(55)16-31)83-86(82,84-50-44(47(68)80)26(2)74-77(50)41-20-29(5-8-71-41)11-32-14-35(53(61,62)63)23-38(56)17-32)85-51-45(48(69)81)27(3)75-78(51)42-21-30(6-9-72-42)12-33-15-36(54(64,65)66)24-39(57)18-33/h4-9,13-24,82H,10-12H2,1-3H3,(H5-,67,68,69,79,80,81)/p+1.
What are the key properties of tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium?
tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium has a molecular weight of 1227.94 g/mol, XLogP of 10.10, 18 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tris[[4-carbamoyl-1-[4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-pyridinyl]-3-methylpyrazol-5-yl]oxy]-hydroxyphosphanium is sourced from PubChem (CID 171615178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).