5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine

C38H42ClF4IN4O2 — CID 160724496

IUPAC5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine
SMILESCN1CCC(OC(c2cccc(I)c2)c2ccc(Cl)cn2)CC1.Cc1ccc(C(OC2CCN(C)CC2)c2cc(C(F)(F)F)ccn2)c(F)c1
InChIInChI=1S/C20H22F4N2O.C18H20ClIN2O/c1-13-3-4-16(17(21)11-13)19(27-15-6-9-26(2)10-7-15)18-12-14(5-8-25-18)20(22,23)24;1-22-9-7-16(8-10-22)23-18(13-3-2-4-15(20)11-13)17-6-5-14(19)12-21-17/h3-5,8,11-12,15,19H,6-7,9-10H2,1-2H3;2-6,11-12,16,18H,7-10H2,1H3
InChIKeyRTNKMDORGAKHCP-UHFFFAOYSA-N
MW825.13 g/mol
LogP9.29
Rot. Bonds8

About 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine

5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine (PubChem CID 160724496) has the molecular formula C38H42ClF4IN4O2 and a molecular weight of 825.13 g/mol. Its IUPAC name is 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine
PubChem CID160724496
Molecular FormulaC38H42ClF4IN4O2
Molecular Weight825.13 g/mol
Exact Mass824.20
IUPAC Name5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine
SMILESCN1CCC(OC(c2cccc(I)c2)c2ccc(Cl)cn2)CC1.Cc1ccc(C(OC2CCN(C)CC2)c2cc(C(F)(F)F)ccn2)c(F)c1
InChIInChI=1S/C20H22F4N2O.C18H20ClIN2O/c1-13-3-4-16(17(21)11-13)19(27-15-6-9-26(2)10-7-15)18-12-14(5-8-25-18)20(22,23)24;1-22-9-7-16(8-10-22)23-18(13-3-2-4-15(20)11-13)17-6-5-14(19)12-21-17/h3-5,8,11-12,15,19H,6-7,9-10H2,1-2H3;2-6,11-12,16,18H,7-10H2,1H3
InChIKeyRTNKMDORGAKHCP-UHFFFAOYSA-N
XLogP9.29
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.13
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine (CID 160724496) is 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine is CN1CCC(OC(c2cccc(I)c2)c2ccc(Cl)cn2)CC1.Cc1ccc(C(OC2CCN(C)CC2)c2cc(C(F)(F)F)ccn2)c(F)c1.
What is the InChIKey of 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine?
The InChIKey is RTNKMDORGAKHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N2O.C18H20ClIN2O/c1-13-3-4-16(17(21)11-13)19(27-15-6-9-26(2)10-7-15)18-12-14(5-8-25-18)20(22,23)24;1-22-9-7-16(8-10-22)23-18(13-3-2-4-15(20)11-13)17-6-5-14(19)12-21-17/h3-5,8,11-12,15,19H,6-7,9-10H2,1-2H3;2-6,11-12,16,18H,7-10H2,1H3.
What are the key properties of 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine?
5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine has a molecular weight of 825.13 g/mol, XLogP of 9.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(3-iodophenyl)-(1-methylpiperidin-4-yl)oxymethyl]pyridine;2-[(2-fluoro-4-methylphenyl)-(1-methylpiperidin-4-yl)oxymethyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 160724496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).