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

C28H27ClF3NO2 — CID 24739763

IUPAC(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccccc1[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2Cl)C(=O)O1
InChIInChI=1S/C28H27ClF3NO2/c1-17(2)19-8-11-25(29)24(15-19)23-10-9-21(28(30,31)32)14-20(23)16-33-13-12-26(35-27(33)34)22-7-5-4-6-18(22)3/h4-11,14-15,17,26H,12-13,16H2,1-3H3/t26-/m0/s1
InChIKeyHSYMZSNUALNISJ-SANMLTNESA-N
MW501.98 g/mol
LogP8.54
Rot. Bonds5

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

(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one (PubChem CID 24739763) has the molecular formula C28H27ClF3NO2 and a molecular weight of 501.98 g/mol. Its IUPAC name is (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one
PubChem CID24739763
Molecular FormulaC28H27ClF3NO2
Molecular Weight501.98 g/mol
Exact Mass501.17
IUPAC Name(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one
SMILESCc1ccccc1[C@@H]1CCN(Cc2cc(C(F)(F)F)ccc2-c2cc(C(C)C)ccc2Cl)C(=O)O1
InChIInChI=1S/C28H27ClF3NO2/c1-17(2)19-8-11-25(29)24(15-19)23-10-9-21(28(30,31)32)14-20(23)16-33-13-12-26(35-27(33)34)22-7-5-4-6-18(22)3/h4-11,14-15,17,26H,12-13,16H2,1-3H3/t26-/m0/s1
InChIKeyHSYMZSNUALNISJ-SANMLTNESA-N
XLogP8.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.98
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-methylphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one (CID 24739763) is (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-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-methylphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one is Cc1ccccc1[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-methylphenyl)-1,3-oxazinan-2-one?
The InChIKey is HSYMZSNUALNISJ-SANMLTNESA-N. The full InChI is InChI=1S/C28H27ClF3NO2/c1-17(2)19-8-11-25(29)24(15-19)23-10-9-21(28(30,31)32)14-20(23)16-33-13-12-26(35-27(33)34)22-7-5-4-6-18(22)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-methylphenyl)-1,3-oxazinan-2-one?
(6S)-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-6-(2-methylphenyl)-1,3-oxazinan-2-one has a molecular weight of 501.98 g/mol, XLogP of 8.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 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-methylphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 24739763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).