2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol

C28H30F3NO — CID 24749150

IUPAC2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol
SMILESOC(Cc1ccnc2ccccc12)(CC1(C2CCCC2)CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C28H30F3NO/c29-28(30,31)27(33,18-21-15-17-32-25-14-6-4-12-23(21)25)19-26(22-10-2-3-11-22)16-7-9-20-8-1-5-13-24(20)26/h1,4-6,8,12-15,17,22,33H,2-3,7,9-11,16,18-19H2
InChIKeyQBWZUFGGKZCAOK-UHFFFAOYSA-N
MW453.55 g/mol
LogP6.93
Rot. Bonds5

About 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol

2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol (PubChem CID 24749150) has the molecular formula C28H30F3NO and a molecular weight of 453.55 g/mol. Its IUPAC name is 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol.

Molecular Properties

Compound Name2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol
PubChem CID24749150
Molecular FormulaC28H30F3NO
Molecular Weight453.55 g/mol
Exact Mass453.23
IUPAC Name2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol
SMILESOC(Cc1ccnc2ccccc12)(CC1(C2CCCC2)CCCc2ccccc21)C(F)(F)F
InChIInChI=1S/C28H30F3NO/c29-28(30,31)27(33,18-21-15-17-32-25-14-6-4-12-23(21)25)19-26(22-10-2-3-11-22)16-7-9-20-8-1-5-13-24(20)26/h1,4-6,8,12-15,17,22,33H,2-3,7,9-11,16,18-19H2
InChIKeyQBWZUFGGKZCAOK-UHFFFAOYSA-N
XLogP6.93
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
The IUPAC name of 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol (CID 24749150) is 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol.
What is the SMILES notation for 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
The canonical SMILES for 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol is OC(Cc1ccnc2ccccc12)(CC1(C2CCCC2)CCCc2ccccc21)C(F)(F)F.
What is the InChIKey of 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
The InChIKey is QBWZUFGGKZCAOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3NO/c29-28(30,31)27(33,18-21-15-17-32-25-14-6-4-12-23(21)25)19-26(22-10-2-3-11-22)16-7-9-20-8-1-5-13-24(20)26/h1,4-6,8,12-15,17,22,33H,2-3,7,9-11,16,18-19H2.
What are the key properties of 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol?
2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol has a molecular weight of 453.55 g/mol, XLogP of 6.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopentyl-3,4-dihydro-2H-naphthalen-1-yl)methyl]-1,1,1-trifluoro-3-quinolin-4-ylpropan-2-ol is sourced from PubChem (CID 24749150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).