1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C24H25F3N2O3 — CID 171647740

IUPAC1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H25F3N2O3/c1-16(30)29-11-3-4-17-14-18(7-8-21(17)29)22(31)28-12-9-23(32,10-13-28)19-5-2-6-20(15-19)24(25,26)27/h2,5-8,14-15,32H,3-4,9-13H2,1H3
InChIKeyORMBTNXKNQDFLT-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.13
Rot. Bonds2

About 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 171647740) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID171647740
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)ccc21
InChIInChI=1S/C24H25F3N2O3/c1-16(30)29-11-3-4-17-14-18(7-8-21(17)29)22(31)28-12-9-23(32,10-13-28)19-5-2-6-20(15-19)24(25,26)27/h2,5-8,14-15,32H,3-4,9-13H2,1H3
InChIKeyORMBTNXKNQDFLT-UHFFFAOYSA-N
XLogP4.13
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 171647740) is 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(C(=O)N3CCC(O)(c4cccc(C(F)(F)F)c4)CC3)ccc21.
What is the InChIKey of 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is ORMBTNXKNQDFLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-16(30)29-11-3-4-17-14-18(7-8-21(17)29)22(31)28-12-9-23(32,10-13-28)19-5-2-6-20(15-19)24(25,26)27/h2,5-8,14-15,32H,3-4,9-13H2,1H3.
What are the key properties of 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 446.47 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 171647740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).