methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate

C17H18F3NO2 — CID 91235976

IUPACmethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
SMILESCOC(=O)CCCCc1[nH]ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO2/c1-23-16(22)5-3-2-4-15-14(10-11-21-15)12-6-8-13(9-7-12)17(18,19)20/h6-11,21H,2-5H2,1H3
InChIKeyCYCMKZSAWDJEFS-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.59
Rot. Bonds6

About methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate

methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate (PubChem CID 91235976) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
PubChem CID91235976
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Namemethyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate
SMILESCOC(=O)CCCCc1[nH]ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H18F3NO2/c1-23-16(22)5-3-2-4-15-14(10-11-21-15)12-6-8-13(9-7-12)17(18,19)20/h6-11,21H,2-5H2,1H3
InChIKeyCYCMKZSAWDJEFS-UHFFFAOYSA-N
XLogP4.59
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
The IUPAC name of methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate (CID 91235976) is methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate.
What is the SMILES notation for methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
The canonical SMILES for methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate is COC(=O)CCCCc1[nH]ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
The InChIKey is CYCMKZSAWDJEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-23-16(22)5-3-2-4-15-14(10-11-21-15)12-6-8-13(9-7-12)17(18,19)20/h6-11,21H,2-5H2,1H3.
What are the key properties of methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate?
methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate has a molecular weight of 325.33 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl]pentanoate is sourced from PubChem (CID 91235976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).