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

C30H32Cl2FN3O2 — CID 69040960

IUPAC[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H32Cl2FN3O2/c1-20-28(38-17-12-25-26(31)8-9-27(33)29(25)32)18-23(19-34-20)21-4-6-22(7-5-21)30(37)36-15-10-24(11-16-36)35-13-2-3-14-35/h4-9,18-19,24H,2-3,10-17H2,1H3
InChIKeyZBAOHTZUHKFJJH-UHFFFAOYSA-N
MW556.51 g/mol
LogP6.82
Rot. Bonds7

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

[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 69040960) has the molecular formula C30H32Cl2FN3O2 and a molecular weight of 556.51 g/mol. Its IUPAC name is [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID69040960
Molecular FormulaC30H32Cl2FN3O2
Molecular Weight556.51 g/mol
Exact Mass555.19
IUPAC Name[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C30H32Cl2FN3O2/c1-20-28(38-17-12-25-26(31)8-9-27(33)29(25)32)18-23(19-34-20)21-4-6-22(7-5-21)30(37)36-15-10-24(11-16-36)35-13-2-3-14-35/h4-9,18-19,24H,2-3,10-17H2,1H3
InChIKeyZBAOHTZUHKFJJH-UHFFFAOYSA-N
XLogP6.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.51
LogP ≤ 56.82
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-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 69040960) is [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is Cc1ncc(-c2ccc(C(=O)N3CCC(N4CCCC4)CC3)cc2)cc1OCCc1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is ZBAOHTZUHKFJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2FN3O2/c1-20-28(38-17-12-25-26(31)8-9-27(33)29(25)32)18-23(19-34-20)21-4-6-22(7-5-21)30(37)36-15-10-24(11-16-36)35-13-2-3-14-35/h4-9,18-19,24H,2-3,10-17H2,1H3.
What are the key properties of [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 556.51 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[2-(2,6-dichloro-3-fluorophenyl)ethoxy]-6-methyl-3-pyridinyl]phenyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 69040960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).