(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone

C19H23ClF3N3O — CID 76819504

IUPAC(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(C1CNCC12CCCc1nc(Cl)ccc12)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H23ClF3N3O/c20-16-4-3-13-15(25-16)2-1-7-18(13)11-24-10-14(18)17(27)26-8-5-12(6-9-26)19(21,22)23/h3-4,12,14,24H,1-2,5-11H2
InChIKeyRPLUBOIZURQUSS-UHFFFAOYSA-N
MW401.86 g/mol
LogP3.33
Rot. Bonds1

About (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone

(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 76819504) has the molecular formula C19H23ClF3N3O and a molecular weight of 401.86 g/mol. Its IUPAC name is (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID76819504
Molecular FormulaC19H23ClF3N3O
Molecular Weight401.86 g/mol
Exact Mass401.15
IUPAC Name(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone
SMILESO=C(C1CNCC12CCCc1nc(Cl)ccc12)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C19H23ClF3N3O/c20-16-4-3-13-15(25-16)2-1-7-18(13)11-24-10-14(18)17(27)26-8-5-12(6-9-26)19(21,22)23/h3-4,12,14,24H,1-2,5-11H2
InChIKeyRPLUBOIZURQUSS-UHFFFAOYSA-N
XLogP3.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.86
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone (CID 76819504) is (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone is O=C(C1CNCC12CCCc1nc(Cl)ccc12)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is RPLUBOIZURQUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClF3N3O/c20-16-4-3-13-15(25-16)2-1-7-18(13)11-24-10-14(18)17(27)26-8-5-12(6-9-26)19(21,22)23/h3-4,12,14,24H,1-2,5-11H2.
What are the key properties of (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone?
(2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 401.86 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl)-[4-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 76819504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).