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

C24H23Cl2FN4O2 — CID 11691654

IUPAC[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN4O2/c1-14(21-18(25)6-7-19(27)22(21)26)33-20-12-17(13-30-23(20)28)15-2-4-16(5-3-15)24(32)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11H2,1H3,(H2,28,30)/t14-/m1/s1
InChIKeyIGTXHUMAYCGTDA-CQSZACIVSA-N
MW489.38 g/mol
LogP4.96
Rot. Bonds5

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

[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (PubChem CID 11691654) has the molecular formula C24H23Cl2FN4O2 and a molecular weight of 489.38 g/mol. Its IUPAC name is [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
PubChem CID11691654
Molecular FormulaC24H23Cl2FN4O2
Molecular Weight489.38 g/mol
Exact Mass488.12
IUPAC Name[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone
SMILESC[C@@H](Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C24H23Cl2FN4O2/c1-14(21-18(25)6-7-19(27)22(21)26)33-20-12-17(13-30-23(20)28)15-2-4-16(5-3-15)24(32)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11H2,1H3,(H2,28,30)/t14-/m1/s1
InChIKeyIGTXHUMAYCGTDA-CQSZACIVSA-N
XLogP4.96
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.38
LogP ≤ 54.96
H-Bond Donors ≤ 52
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-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The IUPAC name of [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone (CID 11691654) is [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone.
What is the SMILES notation for [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The canonical SMILES for [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is C[C@@H](Oc1cc(-c2ccc(C(=O)N3CCNCC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
The InChIKey is IGTXHUMAYCGTDA-CQSZACIVSA-N. The full InChI is InChI=1S/C24H23Cl2FN4O2/c1-14(21-18(25)6-7-19(27)22(21)26)33-20-12-17(13-30-23(20)28)15-2-4-16(5-3-15)24(32)31-10-8-29-9-11-31/h2-7,12-14,29H,8-11H2,1H3,(H2,28,30)/t14-/m1/s1.
What are the key properties of [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone?
[4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone has a molecular weight of 489.38 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]phenyl]-piperazin-1-ylmethanone is sourced from PubChem (CID 11691654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).