[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone

C25H23Cl2FN2O3 — CID 59231707

IUPAC[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H23Cl2FN2O3/c1-15-22(33-16(2)23-20(26)7-8-21(28)24(23)27)13-19(14-29-15)17-3-5-18(6-4-17)25(31)30-9-11-32-12-10-30/h3-8,13-14,16H,9-12H2,1-2H3/t16-/m1/s1
InChIKeyIGEXLEUWACRMPD-MRXNPFEDSA-N
MW489.37 g/mol
LogP6.12
Rot. Bonds5

About [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone

[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 59231707) has the molecular formula C25H23Cl2FN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
PubChem CID59231707
Molecular FormulaC25H23Cl2FN2O3
Molecular Weight489.37 g/mol
Exact Mass488.11
IUPAC Name[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C25H23Cl2FN2O3/c1-15-22(33-16(2)23-20(26)7-8-21(28)24(23)27)13-19(14-29-15)17-3-5-18(6-4-17)25(31)30-9-11-32-12-10-30/h3-8,13-14,16H,9-12H2,1-2H3/t16-/m1/s1
InChIKeyIGEXLEUWACRMPD-MRXNPFEDSA-N
XLogP6.12
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone (CID 59231707) is [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone is Cc1ncc(-c2ccc(C(=O)N3CCOCC3)cc2)cc1O[C@H](C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is IGEXLEUWACRMPD-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H23Cl2FN2O3/c1-15-22(33-16(2)23-20(26)7-8-21(28)24(23)27)13-19(14-29-15)17-3-5-18(6-4-17)25(31)30-9-11-32-12-10-30/h3-8,13-14,16H,9-12H2,1-2H3/t16-/m1/s1.
What are the key properties of [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone?
[4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 489.37 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59231707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).