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

C28H27ClF6N2O — CID 173316847

IUPAC1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C28H27ClF6N2O/c1-38-26-9-5-2-6-22(26)24(36-12-14-37(15-13-36)25-8-4-3-7-23(25)29)11-10-19-16-20(27(30,31)32)18-21(17-19)28(33,34)35/h2-9,16-18,24H,10-15H2,1H3
InChIKeyNOEAIUOVDMAKKQ-UHFFFAOYSA-N
MW556.98 g/mol
LogP7.88
Rot. Bonds7

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

1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine (PubChem CID 173316847) has the molecular formula C28H27ClF6N2O and a molecular weight of 556.98 g/mol. Its IUPAC name is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine.

Molecular Properties

Compound Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine
PubChem CID173316847
Molecular FormulaC28H27ClF6N2O
Molecular Weight556.98 g/mol
Exact Mass556.17
IUPAC Name1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine
SMILESCOc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C28H27ClF6N2O/c1-38-26-9-5-2-6-22(26)24(36-12-14-37(15-13-36)25-8-4-3-7-23(25)29)11-10-19-16-20(27(30,31)32)18-21(17-19)28(33,34)35/h2-9,16-18,24H,10-15H2,1H3
InChIKeyNOEAIUOVDMAKKQ-UHFFFAOYSA-N
XLogP7.88
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.98
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine?
The IUPAC name of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine (CID 173316847) is 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine.
What is the SMILES notation for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine?
The canonical SMILES for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine is COc1ccccc1C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine?
The InChIKey is NOEAIUOVDMAKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF6N2O/c1-38-26-9-5-2-6-22(26)24(36-12-14-37(15-13-36)25-8-4-3-7-23(25)29)11-10-19-16-20(27(30,31)32)18-21(17-19)28(33,34)35/h2-9,16-18,24H,10-15H2,1H3.
What are the key properties of 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine?
1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine has a molecular weight of 556.98 g/mol, XLogP of 7.88, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3,5-bis(trifluoromethyl)phenyl]-1-(2-methoxyphenyl)propyl]-4-(2-chlorophenyl)piperazine is sourced from PubChem (CID 173316847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).