2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine

C15H16ClF6N3O4S — CID 89480851

IUPAC2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(c2ccc(Cl)nc2)S(=O)O)CC1
InChIInChI=1S/C15H16ClF6N3O4S/c16-11-2-1-10(7-23-11)25(30(27)28)8-9-3-5-24(6-4-9)13(26)29-12(14(17,18)19)15(20,21)22/h1-2,7,9,12H,3-6,8H2,(H,27,28)
InChIKeyYQCSHGFQXVAEIR-UHFFFAOYSA-N
MW483.82 g/mol
LogP4.02
Rot. Bonds5

About 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine

2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine (PubChem CID 89480851) has the molecular formula C15H16ClF6N3O4S and a molecular weight of 483.82 g/mol. Its IUPAC name is 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine.

Molecular Properties

Compound Name2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine
PubChem CID89480851
Molecular FormulaC15H16ClF6N3O4S
Molecular Weight483.82 g/mol
Exact Mass483.05
IUPAC Name2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine
SMILESO=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(c2ccc(Cl)nc2)S(=O)O)CC1
InChIInChI=1S/C15H16ClF6N3O4S/c16-11-2-1-10(7-23-11)25(30(27)28)8-9-3-5-24(6-4-9)13(26)29-12(14(17,18)19)15(20,21)22/h1-2,7,9,12H,3-6,8H2,(H,27,28)
InChIKeyYQCSHGFQXVAEIR-UHFFFAOYSA-N
XLogP4.02
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.82
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine?
The IUPAC name of 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine (CID 89480851) is 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine.
What is the SMILES notation for 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine?
The canonical SMILES for 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine is O=C(OC(C(F)(F)F)C(F)(F)F)N1CCC(CN(c2ccc(Cl)nc2)S(=O)O)CC1.
What is the InChIKey of 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine?
The InChIKey is YQCSHGFQXVAEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF6N3O4S/c16-11-2-1-10(7-23-11)25(30(27)28)8-9-3-5-24(6-4-9)13(26)29-12(14(17,18)19)15(20,21)22/h1-2,7,9,12H,3-6,8H2,(H,27,28).
What are the key properties of 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine?
2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine has a molecular weight of 483.82 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[1-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperidin-4-yl]methyl-sulfinoamino]pyridine is sourced from PubChem (CID 89480851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).