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

C27H27ClF3N3O3 — CID 142747273

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cc(F)c(F)c(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C27H27ClF3N3O3/c28-20-13-17(1-2-24(20)36-19-5-7-32-8-6-19)16-33-9-11-34(12-10-33)27(35)25-4-3-23(37-25)18-14-21(29)26(31)22(30)15-18/h1-4,13-15,19,32H,5-12,16H2
InChIKeyBRUPDNWJCDFHGF-UHFFFAOYSA-N
MW533.98 g/mol
LogP5.11
Rot. Bonds6

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

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone (PubChem CID 142747273) has the molecular formula C27H27ClF3N3O3 and a molecular weight of 533.98 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone
PubChem CID142747273
Molecular FormulaC27H27ClF3N3O3
Molecular Weight533.98 g/mol
Exact Mass533.17
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cc(F)c(F)c(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C27H27ClF3N3O3/c28-20-13-17(1-2-24(20)36-19-5-7-32-8-6-19)16-33-9-11-34(12-10-33)27(35)25-4-3-23(37-25)18-14-21(29)26(31)22(30)15-18/h1-4,13-15,19,32H,5-12,16H2
InChIKeyBRUPDNWJCDFHGF-UHFFFAOYSA-N
XLogP5.11
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.98
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

CID 24857857
CID 24857857
CID 162763855
CID 162763855
CID 25279797
CID 25279797
CID 11526309
CID 11526309
CID 142747238
CID 142747238
CID 142747242
CID 142747242
CID 142747243
CID 142747243
CID 142747247
CID 142747247
CID 142747251
CID 142747251
CID 142747252
CID 142747252
CID 142747253
CID 142747253
CID 142747254
CID 142747254

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone (CID 142747273) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2cc(F)c(F)c(F)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-(3,4,5-trifluorophenyl)furan-2-yl]methanone?
The InChIKey is BRUPDNWJCDFHGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O3/c28-20-13-17(1-2-24(20)36-19-5-7-32-8-6-19)16-33-9-11-34(12-10-33)27(35)25-4-3-23(37-25)18-14-21(29)26(31)22(30)15-18/h1-4,13-15,19,32H,5-12,16H2.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4,5-trifluorophenyl)furan-2-yl]methanone has a molecular weight of 533.98 g/mol, XLogP of 5.11, 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-(3,4,5-trifluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).