[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone

C33H34ClN3O3 — CID 142747254

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(-c3ccccc3)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C33H34ClN3O3/c34-29-21-24(9-10-31(29)39-28-13-15-35-16-14-28)23-36-17-19-37(20-18-36)33(38)32-12-11-30(40-32)27-8-4-7-26(22-27)25-5-2-1-3-6-25/h1-12,21-22,28,35H,13-20,23H2
InChIKeyJDZJYZOGPIYDOH-UHFFFAOYSA-N
MW556.11 g/mol
LogP6.36
Rot. Bonds7

About [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone (PubChem CID 142747254) has the molecular formula C33H34ClN3O3 and a molecular weight of 556.11 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone
PubChem CID142747254
Molecular FormulaC33H34ClN3O3
Molecular Weight556.11 g/mol
Exact Mass555.23
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cccc(-c3ccccc3)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C33H34ClN3O3/c34-29-21-24(9-10-31(29)39-28-13-15-35-16-14-28)23-36-17-19-37(20-18-36)33(38)32-12-11-30(40-32)27-8-4-7-26(22-27)25-5-2-1-3-6-25/h1-12,21-22,28,35H,13-20,23H2
InChIKeyJDZJYZOGPIYDOH-UHFFFAOYSA-N
XLogP6.36
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.11
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone (CID 142747254) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone is O=C(c1ccc(-c2cccc(-c3ccccc3)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1.
What is the InChIKey of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone?
The InChIKey is JDZJYZOGPIYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClN3O3/c34-29-21-24(9-10-31(29)39-28-13-15-35-16-14-28)23-36-17-19-37(20-18-36)33(38)32-12-11-30(40-32)27-8-4-7-26(22-27)25-5-2-1-3-6-25/h1-12,21-22,28,35H,13-20,23H2.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone has a molecular weight of 556.11 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).