[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate

C21H18ClF3N5O7S- — CID 66850745

IUPAC[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate
SMILESO=C1NC(=O)C(c2ccncc2)(C(N2CCC(Oc3ccc(Cl)cn3)CC2)S(=O)[O-])N1OC(=O)C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O7S/c22-13-1-2-15(27-11-13)36-14-5-9-29(10-6-14)17(38(34)35)20(12-3-7-26-8-4-12)16(31)28-19(33)30(20)37-18(32)21(23,24)25/h1-4,7-8,11,14,17H,5-6,9-10H2,(H,34,35)(H,28,31,33)/p-1
InChIKeyKTAUWXPNUGNNGN-UHFFFAOYSA-M
MW576.92 g/mol
LogP1.65
Rot. Bonds7

About [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate

[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate (PubChem CID 66850745) has the molecular formula C21H18ClF3N5O7S- and a molecular weight of 576.92 g/mol. Its IUPAC name is [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate.

Molecular Properties

Compound Name[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate
PubChem CID66850745
Molecular FormulaC21H18ClF3N5O7S-
Molecular Weight576.92 g/mol
Exact Mass576.06
IUPAC Name[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate
SMILESO=C1NC(=O)C(c2ccncc2)(C(N2CCC(Oc3ccc(Cl)cn3)CC2)S(=O)[O-])N1OC(=O)C(F)(F)F
InChIInChI=1S/C21H19ClF3N5O7S/c22-13-1-2-15(27-11-13)36-14-5-9-29(10-6-14)17(38(34)35)20(12-3-7-26-8-4-12)16(31)28-19(33)30(20)37-18(32)21(23,24)25/h1-4,7-8,11,14,17H,5-6,9-10H2,(H,34,35)(H,28,31,33)/p-1
InChIKeyKTAUWXPNUGNNGN-UHFFFAOYSA-M
XLogP1.65
TPSA154.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.92
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate?
The IUPAC name of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate (CID 66850745) is [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate.
What is the SMILES notation for [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate?
The canonical SMILES for [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate is O=C1NC(=O)C(c2ccncc2)(C(N2CCC(Oc3ccc(Cl)cn3)CC2)S(=O)[O-])N1OC(=O)C(F)(F)F.
What is the InChIKey of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate?
The InChIKey is KTAUWXPNUGNNGN-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H19ClF3N5O7S/c22-13-1-2-15(27-11-13)36-14-5-9-29(10-6-14)17(38(34)35)20(12-3-7-26-8-4-12)16(31)28-19(33)30(20)37-18(32)21(23,24)25/h1-4,7-8,11,14,17H,5-6,9-10H2,(H,34,35)(H,28,31,33)/p-1.
What are the key properties of [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate?
[4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate has a molecular weight of 576.92 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-pyridinyl)oxy]piperidin-1-yl]-[2,5-dioxo-4-pyridin-4-yl-3-(2,2,2-trifluoroacetyl)oxyimidazolidin-4-yl]methanesulfinate is sourced from PubChem (CID 66850745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).