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

C21H20F6N2O2 — CID 22342995

IUPAC[3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CC2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2)c1
InChIInChI=1S/C21H20F6N2O2/c1-31-18-4-2-3-13(8-18)7-17-12-29(6-5-28-17)19(30)14-9-15(20(22,23)24)11-16(10-14)21(25,26)27/h2-4,8-11,17,28H,5-7,12H2,1H3
InChIKeyDPDKEZWTYPXWDP-UHFFFAOYSA-N
MW446.39 g/mol
LogP4.39
Rot. Bonds4

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

[3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (PubChem CID 22342995) has the molecular formula C21H20F6N2O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
PubChem CID22342995
Molecular FormulaC21H20F6N2O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone
SMILESCOc1cccc(CC2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2)c1
InChIInChI=1S/C21H20F6N2O2/c1-31-18-4-2-3-13(8-18)7-17-12-29(6-5-28-17)19(30)14-9-15(20(22,23)24)11-16(10-14)21(25,26)27/h2-4,8-11,17,28H,5-7,12H2,1H3
InChIKeyDPDKEZWTYPXWDP-UHFFFAOYSA-N
XLogP4.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone (CID 22342995) is [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is COc1cccc(CC2CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CCN2)c1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
The InChIKey is DPDKEZWTYPXWDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F6N2O2/c1-31-18-4-2-3-13(8-18)7-17-12-29(6-5-28-17)19(30)14-9-15(20(22,23)24)11-16(10-14)21(25,26)27/h2-4,8-11,17,28H,5-7,12H2,1H3.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone?
[3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 446.39 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]-[3-[(3-methoxyphenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 22342995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).