[3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone

C33H38F3NO3 — CID 21045566

IUPAC[3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N3CCC(c4cccc(C(F)(F)F)c4)C(O)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H38F3NO3/c1-20-15-26-27(32(4,5)13-12-31(26,2)3)18-22(20)17-24-9-10-29(40-24)30(39)37-14-11-25(28(38)19-37)21-7-6-8-23(16-21)33(34,35)36/h6-10,15-16,18,25,28,38H,11-14,17,19H2,1-5H3
InChIKeyMFNOJNLISFJSST-UHFFFAOYSA-N
MW553.67 g/mol
LogP7.54
Rot. Bonds4

About [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone

[3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone (PubChem CID 21045566) has the molecular formula C33H38F3NO3 and a molecular weight of 553.67 g/mol. Its IUPAC name is [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
PubChem CID21045566
Molecular FormulaC33H38F3NO3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Name[3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone
SMILESCc1cc2c(cc1Cc1ccc(C(=O)N3CCC(c4cccc(C(F)(F)F)c4)C(O)C3)o1)C(C)(C)CCC2(C)C
InChIInChI=1S/C33H38F3NO3/c1-20-15-26-27(32(4,5)13-12-31(26,2)3)18-22(20)17-24-9-10-29(40-24)30(39)37-14-11-25(28(38)19-37)21-7-6-8-23(16-21)33(34,35)36/h6-10,15-16,18,25,28,38H,11-14,17,19H2,1-5H3
InChIKeyMFNOJNLISFJSST-UHFFFAOYSA-N
XLogP7.54
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.67
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
The IUPAC name of [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone (CID 21045566) is [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone.
What is the SMILES notation for [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
The canonical SMILES for [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone is Cc1cc2c(cc1Cc1ccc(C(=O)N3CCC(c4cccc(C(F)(F)F)c4)C(O)C3)o1)C(C)(C)CCC2(C)C.
What is the InChIKey of [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
The InChIKey is MFNOJNLISFJSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3NO3/c1-20-15-26-27(32(4,5)13-12-31(26,2)3)18-22(20)17-24-9-10-29(40-24)30(39)37-14-11-25(28(38)19-37)21-7-6-8-23(16-21)33(34,35)36/h6-10,15-16,18,25,28,38H,11-14,17,19H2,1-5H3.
What are the key properties of [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone?
[3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone has a molecular weight of 553.67 g/mol, XLogP of 7.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-[5-[(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)methyl]furan-2-yl]methanone is sourced from PubChem (CID 21045566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).