2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride

C23H25ClF3NO — CID 45261734

IUPAC2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CCC1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H24F3NO.ClH/c24-23(25,26)19-8-5-16(6-9-19)15-27-13-11-18(12-14-27)21-10-7-17-3-1-2-4-20(17)22(21)28;/h1-6,8-9,18,21H,7,10-15H2;1H
InChIKeyYJFYTKBPTWCDCZ-UHFFFAOYSA-N
MW423.91 g/mol
LogP5.78
Rot. Bonds3

About 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride

2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (PubChem CID 45261734) has the molecular formula C23H25ClF3NO and a molecular weight of 423.91 g/mol. Its IUPAC name is 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.

Molecular Properties

Compound Name2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
PubChem CID45261734
Molecular FormulaC23H25ClF3NO
Molecular Weight423.91 g/mol
Exact Mass423.16
IUPAC Name2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride
SMILESCl.O=C1c2ccccc2CCC1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C23H24F3NO.ClH/c24-23(25,26)19-8-5-16(6-9-19)15-27-13-11-18(12-14-27)21-10-7-17-3-1-2-4-20(17)22(21)28;/h1-6,8-9,18,21H,7,10-15H2;1H
InChIKeyYJFYTKBPTWCDCZ-UHFFFAOYSA-N
XLogP5.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.91
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The IUPAC name of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride (CID 45261734) is 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride.
What is the SMILES notation for 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The canonical SMILES for 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is Cl.O=C1c2ccccc2CCC1C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
The InChIKey is YJFYTKBPTWCDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO.ClH/c24-23(25,26)19-8-5-16(6-9-19)15-27-13-11-18(12-14-27)21-10-7-17-3-1-2-4-20(17)22(21)28;/h1-6,8-9,18,21H,7,10-15H2;1H.
What are the key properties of 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride?
2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride has a molecular weight of 423.91 g/mol, XLogP of 5.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3,4-dihydro-2H-naphthalen-1-one;hydrochloride is sourced from PubChem (CID 45261734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).