(3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine

C15H23F3N2O — CID 70222905

IUPAC(3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine
SMILESCOCCCn1c(C)cc(C(F)(F)F)c1[C@@H]1CCCNC1
InChIInChI=1S/C15H23F3N2O/c1-11-9-13(15(16,17)18)14(12-5-3-6-19-10-12)20(11)7-4-8-21-2/h9,12,19H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyJGSJZISBVMBWAL-GFCCVEGCSA-N
MW304.36 g/mol
LogP3.32
Rot. Bonds5

About (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine

(3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine (PubChem CID 70222905) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine.

Molecular Properties

Compound Name(3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine
PubChem CID70222905
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Name(3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine
SMILESCOCCCn1c(C)cc(C(F)(F)F)c1[C@@H]1CCCNC1
InChIInChI=1S/C15H23F3N2O/c1-11-9-13(15(16,17)18)14(12-5-3-6-19-10-12)20(11)7-4-8-21-2/h9,12,19H,3-8,10H2,1-2H3/t12-/m1/s1
InChIKeyJGSJZISBVMBWAL-GFCCVEGCSA-N
XLogP3.32
TPSA26.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine?
The IUPAC name of (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine (CID 70222905) is (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine.
What is the SMILES notation for (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine?
The canonical SMILES for (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine is COCCCn1c(C)cc(C(F)(F)F)c1[C@@H]1CCCNC1.
What is the InChIKey of (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine?
The InChIKey is JGSJZISBVMBWAL-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-11-9-13(15(16,17)18)14(12-5-3-6-19-10-12)20(11)7-4-8-21-2/h9,12,19H,3-8,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine?
(3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine has a molecular weight of 304.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[1-(3-methoxypropyl)-5-methyl-3-(trifluoromethyl)pyrrol-2-yl]piperidine is sourced from PubChem (CID 70222905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).