(4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one

C26H30F3NO3 — CID 67411587

IUPAC(4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@@]1(c2ccc3c(C(F)(F)F)c(OC4CCC(C5CCCC5)CC4)ccc3c2)COC(=O)N1
InChIInChI=1S/C26H30F3NO3/c1-25(15-32-24(31)30-25)19-9-12-21-18(14-19)8-13-22(23(21)26(27,28)29)33-20-10-6-17(7-11-20)16-4-2-3-5-16/h8-9,12-14,16-17,20H,2-7,10-11,15H2,1H3,(H,30,31)/t17?,20?,25-/m0/s1
InChIKeyYIJLHNJTCQQYBD-ZPZJFZDTSA-N
MW461.52 g/mol
LogP6.94
Rot. Bonds4

About (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one

(4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 67411587) has the molecular formula C26H30F3NO3 and a molecular weight of 461.52 g/mol. Its IUPAC name is (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID67411587
Molecular FormulaC26H30F3NO3
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name(4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@@]1(c2ccc3c(C(F)(F)F)c(OC4CCC(C5CCCC5)CC4)ccc3c2)COC(=O)N1
InChIInChI=1S/C26H30F3NO3/c1-25(15-32-24(31)30-25)19-9-12-21-18(14-19)8-13-22(23(21)26(27,28)29)33-20-10-6-17(7-11-20)16-4-2-3-5-16/h8-9,12-14,16-17,20H,2-7,10-11,15H2,1H3,(H,30,31)/t17?,20?,25-/m0/s1
InChIKeyYIJLHNJTCQQYBD-ZPZJFZDTSA-N
XLogP6.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (CID 67411587) is (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is C[C@@]1(c2ccc3c(C(F)(F)F)c(OC4CCC(C5CCCC5)CC4)ccc3c2)COC(=O)N1.
What is the InChIKey of (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is YIJLHNJTCQQYBD-ZPZJFZDTSA-N. The full InChI is InChI=1S/C26H30F3NO3/c1-25(15-32-24(31)30-25)19-9-12-21-18(14-19)8-13-22(23(21)26(27,28)29)33-20-10-6-17(7-11-20)16-4-2-3-5-16/h8-9,12-14,16-17,20H,2-7,10-11,15H2,1H3,(H,30,31)/t17?,20?,25-/m0/s1.
What are the key properties of (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
(4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 461.52 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-(4-cyclopentylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 67411587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).