[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone

C30H32Cl2FN3O3 — CID 24960028

IUPAC[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H32Cl2FN3O3/c1-19-27(39-20(2)28-25(31)7-8-26(33)29(28)32)17-23(18-34-19)21-3-5-22(6-4-21)30(37)36-11-9-24(10-12-36)35-13-15-38-16-14-35/h3-8,17-18,20,24H,9-16H2,1-2H3
InChIKeyXAXZLCCQXVRPGH-UHFFFAOYSA-N
MW572.51 g/mol
LogP6.58
Rot. Bonds6

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

[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (PubChem CID 24960028) has the molecular formula C30H32Cl2FN3O3 and a molecular weight of 572.51 g/mol. Its IUPAC name is [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
PubChem CID24960028
Molecular FormulaC30H32Cl2FN3O3
Molecular Weight572.51 g/mol
Exact Mass571.18
IUPAC Name[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H32Cl2FN3O3/c1-19-27(39-20(2)28-25(31)7-8-26(33)29(28)32)17-23(18-34-19)21-3-5-22(6-4-21)30(37)36-11-9-24(10-12-36)35-13-15-38-16-14-35/h3-8,17-18,20,24H,9-16H2,1-2H3
InChIKeyXAXZLCCQXVRPGH-UHFFFAOYSA-N
XLogP6.58
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone (CID 24960028) is [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is Cc1ncc(-c2ccc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)cc1OC(C)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
The InChIKey is XAXZLCCQXVRPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O3/c1-19-27(39-20(2)28-25(31)7-8-26(33)29(28)32)17-23(18-34-19)21-3-5-22(6-4-21)30(37)36-11-9-24(10-12-36)35-13-15-38-16-14-35/h3-8,17-18,20,24H,9-16H2,1-2H3.
What are the key properties of [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone?
[4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone has a molecular weight of 572.51 g/mol, XLogP of 6.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-morpholin-4-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 24960028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).