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

C27H28ClF2N3O3 — CID 142747251

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cc(F)cc(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C27H28ClF2N3O3/c28-23-13-18(1-2-25(23)35-22-5-7-31-8-6-22)17-32-9-11-33(12-10-32)27(34)26-4-3-24(36-26)19-14-20(29)16-21(30)15-19/h1-4,13-16,22,31H,5-12,17H2
InChIKeyDTTGIXZTOMYQLV-UHFFFAOYSA-N
MW515.99 g/mol
LogP4.97
Rot. Bonds6

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

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone (PubChem CID 142747251) has the molecular formula C27H28ClF2N3O3 and a molecular weight of 515.99 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
PubChem CID142747251
Molecular FormulaC27H28ClF2N3O3
Molecular Weight515.99 g/mol
Exact Mass515.18
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2cc(F)cc(F)c2)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C27H28ClF2N3O3/c28-23-13-18(1-2-25(23)35-22-5-7-31-8-6-22)17-32-9-11-33(12-10-32)27(34)26-4-3-24(36-26)19-14-20(29)16-21(30)15-19/h1-4,13-16,22,31H,5-12,17H2
InChIKeyDTTGIXZTOMYQLV-UHFFFAOYSA-N
XLogP4.97
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.99
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-Chlorophenyl)-2-furoyl]piperazine
CID 24857857
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-7-[2-(2-fluoroethoxy)phenyl]-1-benzofuran-2-carboxamide
CID 162763855
3-chloro-4-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]oxy-N-(2-methoxyethyl)benzamide
CID 25279797
2-(3-chlorophenoxy)-N-(1-((5-(4-(trifluoromethoxy)phenyl)furan-2-yl)methyl)piperidin-4-yl)acetamide
CID 11526309
[5-(2-Chlorophenyl)furan-2-yl]-[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]methanone
CID 142747238
[4-[(3-Chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-fluorophenyl)furan-2-yl]methanone
CID 142747242
[4-[(3-Chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2,4-difluorophenyl)furan-2-yl]methanone
CID 142747243
[5-(3-Chlorophenyl)furan-2-yl]-[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]methanone
CID 142747247
[4-[(3-Chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2,5-difluorophenyl)furan-2-yl]methanone
CID 142747252
[4-[(3-Chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,4-dimethoxyphenyl)furan-2-yl]methanone
CID 142747253
[4-[(3-Chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3-phenylphenyl)furan-2-yl]methanone
CID 142747254
[4-[(3-Chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(2-ethylphenyl)furan-2-yl]methanone
CID 142747255

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone (CID 142747251) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2cc(F)cc(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-(3,5-difluorophenyl)furan-2-yl]methanone?
The InChIKey is DTTGIXZTOMYQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF2N3O3/c28-23-13-18(1-2-25(23)35-22-5-7-31-8-6-22)17-32-9-11-33(12-10-32)27(34)26-4-3-24(36-26)19-14-20(29)16-21(30)15-19/h1-4,13-16,22,31H,5-12,17H2.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone has a molecular weight of 515.99 g/mol, XLogP of 4.97, 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-(3,5-difluorophenyl)furan-2-yl]methanone is sourced from PubChem (CID 142747251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).