3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite

C19H22F3IN2O3 — CID 134581811

IUPAC3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite
SMILESCOC1CC(OC2CCN(c3cc(C#CCOI)ncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C19H22F3IN2O3/c1-26-15-10-16(11-15)28-14-4-6-25(7-5-14)18-9-13(3-2-8-27-23)24-12-17(18)19(20,21)22/h9,12,14-16H,4-8,10-11H2,1H3
InChIKeyITTRVUAOTAIHAT-UHFFFAOYSA-N
MW510.29 g/mol
LogP3.98
Rot. Bonds5

About 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite

3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite (PubChem CID 134581811) has the molecular formula C19H22F3IN2O3 and a molecular weight of 510.29 g/mol. Its IUPAC name is 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite.

Molecular Properties

Compound Name3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite
PubChem CID134581811
Molecular FormulaC19H22F3IN2O3
Molecular Weight510.29 g/mol
Exact Mass510.06
IUPAC Name3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite
SMILESCOC1CC(OC2CCN(c3cc(C#CCOI)ncc3C(F)(F)F)CC2)C1
InChIInChI=1S/C19H22F3IN2O3/c1-26-15-10-16(11-15)28-14-4-6-25(7-5-14)18-9-13(3-2-8-27-23)24-12-17(18)19(20,21)22/h9,12,14-16H,4-8,10-11H2,1H3
InChIKeyITTRVUAOTAIHAT-UHFFFAOYSA-N
XLogP3.98
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.29
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite?
The IUPAC name of 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite (CID 134581811) is 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite.
What is the SMILES notation for 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite?
The canonical SMILES for 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite is COC1CC(OC2CCN(c3cc(C#CCOI)ncc3C(F)(F)F)CC2)C1.
What is the InChIKey of 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite?
The InChIKey is ITTRVUAOTAIHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3IN2O3/c1-26-15-10-16(11-15)28-14-4-6-25(7-5-14)18-9-13(3-2-8-27-23)24-12-17(18)19(20,21)22/h9,12,14-16H,4-8,10-11H2,1H3.
What are the key properties of 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite?
3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite has a molecular weight of 510.29 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(3-methoxycyclobutyl)oxypiperidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]prop-2-ynyl hypoiodite is sourced from PubChem (CID 134581811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).