1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine

C30H30F6N2O3 — CID 173330328

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C30H30F6N2O3/c1-39-26-5-3-2-4-24(26)25(8-6-20-14-22(29(31,32)33)17-23(15-20)30(34,35)36)38-12-10-37(11-13-38)18-21-7-9-27-28(16-21)41-19-40-27/h2-5,7,9,14-17,25H,6,8,10-13,18-19H2,1H3
InChIKeySFNJQPPOJOUTQM-UHFFFAOYSA-N
MW580.57 g/mol
LogP6.95
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine (PubChem CID 173330328) has the molecular formula C30H30F6N2O3 and a molecular weight of 580.57 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
PubChem CID173330328
Molecular FormulaC30H30F6N2O3
Molecular Weight580.57 g/mol
Exact Mass580.22
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C30H30F6N2O3/c1-39-26-5-3-2-4-24(26)25(8-6-20-14-22(29(31,32)33)17-23(15-20)30(34,35)36)38-12-10-37(11-13-38)18-21-7-9-27-28(16-21)41-19-40-27/h2-5,7,9,14-17,25H,6,8,10-13,18-19H2,1H3
InChIKeySFNJQPPOJOUTQM-UHFFFAOYSA-N
XLogP6.95
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.57
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine (CID 173330328) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine is COc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
The InChIKey is SFNJQPPOJOUTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O3/c1-39-26-5-3-2-4-24(26)25(8-6-20-14-22(29(31,32)33)17-23(15-20)30(34,35)36)38-12-10-37(11-13-38)18-21-7-9-27-28(16-21)41-19-40-27/h2-5,7,9,14-17,25H,6,8,10-13,18-19H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine has a molecular weight of 580.57 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]piperazine is sourced from PubChem (CID 173330328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).