[5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium

C25H27F3N4O4PS+ — CID 59569558

IUPAC[5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium
SMILESCOCC1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CCN(Cc2ccc3sc(=O)n([P+](C)=O)c3c2)C1
InChIInChI=1S/C25H27F3N4O4PS/c1-36-15-24(22(33)31-7-5-19-17(13-31)10-18(11-29-19)25(26,27)28)6-8-30(14-24)12-16-3-4-21-20(9-16)32(37(2)35)23(34)38-21/h3-4,9-11H,5-8,12-15H2,1-2H3/q+1
InChIKeyCJNXTIKVCVTIHW-UHFFFAOYSA-N
MW567.55 g/mol
LogP4.12
Rot. Bonds6

About [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium

[5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium (PubChem CID 59569558) has the molecular formula C25H27F3N4O4PS+ and a molecular weight of 567.55 g/mol. Its IUPAC name is [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium.

Molecular Properties

Compound Name[5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium
PubChem CID59569558
Molecular FormulaC25H27F3N4O4PS+
Molecular Weight567.55 g/mol
Exact Mass567.14
IUPAC Name[5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium
SMILESCOCC1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CCN(Cc2ccc3sc(=O)n([P+](C)=O)c3c2)C1
InChIInChI=1S/C25H27F3N4O4PS/c1-36-15-24(22(33)31-7-5-19-17(13-31)10-18(11-29-19)25(26,27)28)6-8-30(14-24)12-16-3-4-21-20(9-16)32(37(2)35)23(34)38-21/h3-4,9-11H,5-8,12-15H2,1-2H3/q+1
InChIKeyCJNXTIKVCVTIHW-UHFFFAOYSA-N
XLogP4.12
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.55
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium?
The IUPAC name of [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium (CID 59569558) is [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium.
What is the SMILES notation for [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium?
The canonical SMILES for [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium is COCC1(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)CCN(Cc2ccc3sc(=O)n([P+](C)=O)c3c2)C1.
What is the InChIKey of [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium?
The InChIKey is CJNXTIKVCVTIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4PS/c1-36-15-24(22(33)31-7-5-19-17(13-31)10-18(11-29-19)25(26,27)28)6-8-30(14-24)12-16-3-4-21-20(9-16)32(37(2)35)23(34)38-21/h3-4,9-11H,5-8,12-15H2,1-2H3/q+1.
What are the key properties of [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium?
[5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium has a molecular weight of 567.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-(methoxymethyl)-3-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]pyrrolidin-1-yl]methyl]-2-oxo-1,3-benzothiazol-3-yl]-methyl-oxophosphanium is sourced from PubChem (CID 59569558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).