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

C27H29ClFN3O3 — CID 142747242

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C27H29ClFN3O3/c28-22-17-19(5-6-25(22)34-20-9-11-30-12-10-20)18-31-13-15-32(16-14-31)27(33)26-8-7-24(35-26)21-3-1-2-4-23(21)29/h1-8,17,20,30H,9-16,18H2
InChIKeyOTEQJXCDUBWESV-UHFFFAOYSA-N
MW498.00 g/mol
LogP4.83
Rot. Bonds6

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

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone (PubChem CID 142747242) has the molecular formula C27H29ClFN3O3 and a molecular weight of 498.00 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone
PubChem CID142747242
Molecular FormulaC27H29ClFN3O3
Molecular Weight498.00 g/mol
Exact Mass497.19
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C27H29ClFN3O3/c28-22-17-19(5-6-25(22)34-20-9-11-30-12-10-20)18-31-13-15-32(16-14-31)27(33)26-8-7-24(35-26)21-3-1-2-4-23(21)29/h1-8,17,20,30H,9-16,18H2
InChIKeyOTEQJXCDUBWESV-UHFFFAOYSA-N
XLogP4.83
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 54.83
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-(2-fluorophenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone (CID 142747242) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccccc2F)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-(2-fluorophenyl)furan-2-yl]methanone?
The InChIKey is OTEQJXCDUBWESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O3/c28-22-17-19(5-6-25(22)34-20-9-11-30-12-10-20)18-31-13-15-32(16-14-31)27(33)26-8-7-24(35-26)21-3-1-2-4-23(21)29/h1-8,17,20,30H,9-16,18H2.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone has a molecular weight of 498.00 g/mol, XLogP of 4.83, 6 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-(2-fluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).