methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate

C27H34BrF3N2O2 — CID 44577927

IUPACmethyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C27H34BrF3N2O2/c1-20(2)26(25(34)35-3,22-8-10-24(28)11-9-22)12-5-13-32-14-16-33(17-15-32)19-21-6-4-7-23(18-21)27(29,30)31/h4,6-11,18,20H,5,12-17,19H2,1-3H3
InChIKeyHIPPMQUMAJWJNB-UHFFFAOYSA-N
MW555.48 g/mol
LogP6.13
Rot. Bonds9

About methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate

methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate (PubChem CID 44577927) has the molecular formula C27H34BrF3N2O2 and a molecular weight of 555.48 g/mol. Its IUPAC name is methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate
PubChem CID44577927
Molecular FormulaC27H34BrF3N2O2
Molecular Weight555.48 g/mol
Exact Mass554.18
IUPAC Namemethyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate
SMILESCOC(=O)C(CCCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)(c1ccc(Br)cc1)C(C)C
InChIInChI=1S/C27H34BrF3N2O2/c1-20(2)26(25(34)35-3,22-8-10-24(28)11-9-22)12-5-13-32-14-16-33(17-15-32)19-21-6-4-7-23(18-21)27(29,30)31/h4,6-11,18,20H,5,12-17,19H2,1-3H3
InChIKeyHIPPMQUMAJWJNB-UHFFFAOYSA-N
XLogP6.13
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate?
The IUPAC name of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate (CID 44577927) is methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate.
What is the SMILES notation for methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate?
The canonical SMILES for methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate is COC(=O)C(CCCN1CCN(Cc2cccc(C(F)(F)F)c2)CC1)(c1ccc(Br)cc1)C(C)C.
What is the InChIKey of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate?
The InChIKey is HIPPMQUMAJWJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrF3N2O2/c1-20(2)26(25(34)35-3,22-8-10-24(28)11-9-22)12-5-13-32-14-16-33(17-15-32)19-21-6-4-7-23(18-21)27(29,30)31/h4,6-11,18,20H,5,12-17,19H2,1-3H3.
What are the key properties of methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate?
methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate has a molecular weight of 555.48 g/mol, XLogP of 6.13, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromophenyl)-2-propan-2-yl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pentanoate is sourced from PubChem (CID 44577927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).