(4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one

C25H30F3NO3 — CID 46196266

IUPAC(4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1CCC(Oc2ccc3cc([C@@]4(C)COC(=O)N4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C25H30F3NO3/c1-23(2,3)16-6-9-18(10-7-16)32-20-12-5-15-13-17(24(4)14-31-22(30)29-24)8-11-19(15)21(20)25(26,27)28/h5,8,11-13,16,18H,6-7,9-10,14H2,1-4H3,(H,29,30)/t16?,18?,24-/m1/s1
InChIKeyJDMHOGXTOKRXNB-HJMRYINQSA-N
MW449.51 g/mol
LogP6.80
Rot. Bonds3

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

(4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 46196266) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID46196266
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name(4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)C1CCC(Oc2ccc3cc([C@@]4(C)COC(=O)N4)ccc3c2C(F)(F)F)CC1
InChIInChI=1S/C25H30F3NO3/c1-23(2,3)16-6-9-18(10-7-16)32-20-12-5-15-13-17(24(4)14-31-22(30)29-24)8-11-19(15)21(20)25(26,27)28/h5,8,11-13,16,18H,6-7,9-10,14H2,1-4H3,(H,29,30)/t16?,18?,24-/m1/s1
InChIKeyJDMHOGXTOKRXNB-HJMRYINQSA-N
XLogP6.80
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one (CID 46196266) is (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is CC(C)(C)C1CCC(Oc2ccc3cc([C@@]4(C)COC(=O)N4)ccc3c2C(F)(F)F)CC1.
What is the InChIKey of (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is JDMHOGXTOKRXNB-HJMRYINQSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-23(2,3)16-6-9-18(10-7-16)32-20-12-5-15-13-17(24(4)14-31-22(30)29-24)8-11-19(15)21(20)25(26,27)28/h5,8,11-13,16,18H,6-7,9-10,14H2,1-4H3,(H,29,30)/t16?,18?,24-/m1/s1.
What are the key properties of (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one?
(4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 449.51 g/mol, XLogP of 6.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[6-(4-tert-butylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 46196266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).