[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

C20H16Cl2F6N2O — CID 18703401

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F6N2O/c21-16-2-1-11(6-17(16)22)5-15-10-29-3-4-30(15)18(31)12-7-13(19(23,24)25)9-14(8-12)20(26,27)28/h1-2,6-9,15,29H,3-5,10H2
InChIKeyVLTDRSXKTIPWMP-UHFFFAOYSA-N
MW485.26 g/mol
LogP5.69
Rot. Bonds3

About [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone

[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 18703401) has the molecular formula C20H16Cl2F6N2O and a molecular weight of 485.26 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
PubChem CID18703401
Molecular FormulaC20H16Cl2F6N2O
Molecular Weight485.26 g/mol
Exact Mass484.05
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H16Cl2F6N2O/c21-16-2-1-11(6-17(16)22)5-15-10-29-3-4-30(15)18(31)12-7-13(19(23,24)25)9-14(8-12)20(26,27)28/h1-2,6-9,15,29H,3-5,10H2
InChIKeyVLTDRSXKTIPWMP-UHFFFAOYSA-N
XLogP5.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone (CID 18703401) is [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is VLTDRSXKTIPWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2F6N2O/c21-16-2-1-11(6-17(16)22)5-15-10-29-3-4-30(15)18(31)12-7-13(19(23,24)25)9-14(8-12)20(26,27)28/h1-2,6-9,15,29H,3-5,10H2.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 485.26 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[2-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 18703401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).