1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine

C26H27F4N3O2 — CID 118057583

IUPAC1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2c(-c3cc(F)cc(OC)c3)cncc2-c2ccc(C(F)(F)F)cc2OC)CC1
InChIInChI=1S/C26H27F4N3O2/c1-31-19-6-8-33(9-7-19)25-22(16-10-18(27)13-20(11-16)34-2)14-32-15-23(25)21-5-4-17(26(28,29)30)12-24(21)35-3/h4-5,10-15,19,31H,6-9H2,1-3H3
InChIKeyOBAONKVWIKLTPJ-UHFFFAOYSA-N
MW489.51 g/mol
LogP5.78
Rot. Bonds6

About 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine

1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine (PubChem CID 118057583) has the molecular formula C26H27F4N3O2 and a molecular weight of 489.51 g/mol. Its IUPAC name is 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine
PubChem CID118057583
Molecular FormulaC26H27F4N3O2
Molecular Weight489.51 g/mol
Exact Mass489.20
IUPAC Name1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine
SMILESCNC1CCN(c2c(-c3cc(F)cc(OC)c3)cncc2-c2ccc(C(F)(F)F)cc2OC)CC1
InChIInChI=1S/C26H27F4N3O2/c1-31-19-6-8-33(9-7-19)25-22(16-10-18(27)13-20(11-16)34-2)14-32-15-23(25)21-5-4-17(26(28,29)30)12-24(21)35-3/h4-5,10-15,19,31H,6-9H2,1-3H3
InChIKeyOBAONKVWIKLTPJ-UHFFFAOYSA-N
XLogP5.78
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine (CID 118057583) is 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine is CNC1CCN(c2c(-c3cc(F)cc(OC)c3)cncc2-c2ccc(C(F)(F)F)cc2OC)CC1.
What is the InChIKey of 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine?
The InChIKey is OBAONKVWIKLTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O2/c1-31-19-6-8-33(9-7-19)25-22(16-10-18(27)13-20(11-16)34-2)14-32-15-23(25)21-5-4-17(26(28,29)30)12-24(21)35-3/h4-5,10-15,19,31H,6-9H2,1-3H3.
What are the key properties of 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine?
1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine has a molecular weight of 489.51 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluoro-5-methoxyphenyl)-5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-pyridinyl]-N-methylpiperidin-4-amine is sourced from PubChem (CID 118057583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).