(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one

C28H27ClF3NO3 — CID 24739764

IUPAC(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccccc1[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2Cl)C(=O)O1
InChIInChI=1S/C28H27ClF3NO3/c1-17(2)18-8-11-24(29)23(15-18)21-10-9-20(28(30,31)32)14-19(21)16-33-13-12-26(36-27(33)34)22-6-4-5-7-25(22)35-3/h4-11,14-15,17,26H,12-13,16H2,1-3H3/t26-/m0/s1
InChIKeyAVEYTNKKKMTXOG-SANMLTNESA-N
MW517.98 g/mol
LogP8.24
Rot. Bonds6

About (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one

(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one (PubChem CID 24739764) has the molecular formula C28H27ClF3NO3 and a molecular weight of 517.98 g/mol. Its IUPAC name is (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one
PubChem CID24739764
Molecular FormulaC28H27ClF3NO3
Molecular Weight517.98 g/mol
Exact Mass517.16
IUPAC Name(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one
SMILESCOc1ccccc1[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2Cl)C(=O)O1
InChIInChI=1S/C28H27ClF3NO3/c1-17(2)18-8-11-24(29)23(15-18)21-10-9-20(28(30,31)32)14-19(21)16-33-13-12-26(36-27(33)34)22-6-4-5-7-25(22)35-3/h4-11,14-15,17,26H,12-13,16H2,1-3H3/t26-/m0/s1
InChIKeyAVEYTNKKKMTXOG-SANMLTNESA-N
XLogP8.24
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one (CID 24739764) is (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one is COc1ccccc1[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2Cl)C(=O)O1.
What is the InChIKey of (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is AVEYTNKKKMTXOG-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClF3NO3/c1-17(2)18-8-11-24(29)23(15-18)21-10-9-20(28(30,31)32)14-19(21)16-33-13-12-26(36-27(33)34)22-6-4-5-7-25(22)35-3/h4-11,14-15,17,26H,12-13,16H2,1-3H3/t26-/m0/s1.
What are the key properties of (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one?
(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 517.98 g/mol, XLogP of 8.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methoxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 24739764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).