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

C28H29ClF3N3O3 — CID 142747296

IUPAC[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C28H29ClF3N3O3/c29-23-17-19(5-6-25(23)37-20-9-11-33-12-10-20)18-34-13-15-35(16-14-34)27(36)26-8-7-24(38-26)21-3-1-2-4-22(21)28(30,31)32/h1-8,17,20,33H,9-16,18H2
InChIKeyLQJVMWHXBLGUFS-UHFFFAOYSA-N
MW548.01 g/mol
LogP5.71
Rot. Bonds6

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

[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone (PubChem CID 142747296) has the molecular formula C28H29ClF3N3O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone
PubChem CID142747296
Molecular FormulaC28H29ClF3N3O3
Molecular Weight548.01 g/mol
Exact Mass547.18
IUPAC Name[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccccc2C(F)(F)F)o1)N1CCN(Cc2ccc(OC3CCNCC3)c(Cl)c2)CC1
InChIInChI=1S/C28H29ClF3N3O3/c29-23-17-19(5-6-25(23)37-20-9-11-33-12-10-20)18-34-13-15-35(16-14-34)27(36)26-8-7-24(38-26)21-3-1-2-4-22(21)28(30,31)32/h1-8,17,20,33H,9-16,18H2
InChIKeyLQJVMWHXBLGUFS-UHFFFAOYSA-N
XLogP5.71
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.01
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[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-(2,4,6-trimethylphenyl)furan-2-yl]methanone
CID 142747239
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-(4-methylsulfanylphenyl)furan-2-yl]methanone
CID 142747299
(4-benzyl-1,4-diazepan-1-yl)-[5-(2-chlorophenyl)furan-2-yl]methanone
CID 18157487
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperazine-1-carboxamide
CID 142744624
N-[1-[(3-bromo-4-piperidin-4-yloxyphenyl)methyl]piperidin-4-yl]-6-[2-(trifluoromethyl)phenyl]-1-benzothiophene-2-carboxamide
CID 144942935
(4-benzyl-1,4-diazepan-1-yl)-[5-(2-fluorophenyl)furan-2-yl]methanone
CID 18157493
[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329625
1-[4-[5-(2-chlorophenyl)furan-2-carbonyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 134021600
[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329583
[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329641
[2-[1-[(4-chloro-3-fluorophenyl)methyl]piperidin-4-yl]oxyphenyl]-pyrrolidin-1-ylmethanone
CID 25381931

Frequently Asked Questions

What is the IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The IUPAC name of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone (CID 142747296) is [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone is O=C(c1ccc(-c2ccccc2C(F)(F)F)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-(trifluoromethyl)phenyl]furan-2-yl]methanone?
The InChIKey is LQJVMWHXBLGUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClF3N3O3/c29-23-17-19(5-6-25(23)37-20-9-11-33-12-10-20)18-34-13-15-35(16-14-34)27(36)26-8-7-24(38-26)21-3-1-2-4-22(21)28(30,31)32/h1-8,17,20,33H,9-16,18H2.
What are the key properties of [4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone?
[4-[(3-chloro-4-piperidin-4-yloxyphenyl)methyl]piperazin-1-yl]-[5-[2-(trifluoromethyl)phenyl]furan-2-yl]methanone has a molecular weight of 548.01 g/mol, XLogP of 5.71, 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-(trifluoromethyl)phenyl]furan-2-yl]methanone is sourced from PubChem (CID 142747296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).