[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

C20H26F3IN2O4 — CID 71491103

IUPAC[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESC[C@@H](OC(=O)N1CCC(OC2CCC(Oc3ccncc3I)CC2)CC1)C(F)(F)F
InChIInChI=1S/C20H26F3IN2O4/c1-13(20(21,22)23)28-19(27)26-10-7-16(8-11-26)29-14-2-4-15(5-3-14)30-18-6-9-25-12-17(18)24/h6,9,12-16H,2-5,7-8,10-11H2,1H3/t13-,14?,15?/m1/s1
InChIKeyDXFCWDAZVNTTLN-WLYUNCDWSA-N
MW542.34 g/mol
LogP4.94
Rot. Bonds5

About [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate

[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (PubChem CID 71491103) has the molecular formula C20H26F3IN2O4 and a molecular weight of 542.34 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Name[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
PubChem CID71491103
Molecular FormulaC20H26F3IN2O4
Molecular Weight542.34 g/mol
Exact Mass542.09
IUPAC Name[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate
SMILESC[C@@H](OC(=O)N1CCC(OC2CCC(Oc3ccncc3I)CC2)CC1)C(F)(F)F
InChIInChI=1S/C20H26F3IN2O4/c1-13(20(21,22)23)28-19(27)26-10-7-16(8-11-26)29-14-2-4-15(5-3-14)30-18-6-9-25-12-17(18)24/h6,9,12-16H,2-5,7-8,10-11H2,1H3/t13-,14?,15?/m1/s1
InChIKeyDXFCWDAZVNTTLN-WLYUNCDWSA-N
XLogP4.94
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.34
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate (CID 71491103) is [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate.
What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is C[C@@H](OC(=O)N1CCC(OC2CCC(Oc3ccncc3I)CC2)CC1)C(F)(F)F.
What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
The InChIKey is DXFCWDAZVNTTLN-WLYUNCDWSA-N. The full InChI is InChI=1S/C20H26F3IN2O4/c1-13(20(21,22)23)28-19(27)26-10-7-16(8-11-26)29-14-2-4-15(5-3-14)30-18-6-9-25-12-17(18)24/h6,9,12-16H,2-5,7-8,10-11H2,1H3/t13-,14?,15?/m1/s1.
What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate?
[(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate has a molecular weight of 542.34 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1,1,1-trifluoropropan-2-yl] 4-[4-[(3-iodo-4-pyridinyl)oxy]cyclohexyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 71491103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).