[(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

C24H33F3N2O3 — CID 11259556

IUPAC[(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C1
InChIInChI=1S/C24H33F3N2O3/c1-15(2)23(8-7-20(10-23)28-11-16(3)32-17(4)12-28)22(30)29-13-18-9-19(24(25,26)27)5-6-21(18)31-14-29/h5-6,9,15-17,20H,7-8,10-14H2,1-4H3/t16-,17+,20-,23+/m1/s1
InChIKeyUNKXSVFWWYZLEV-UGBDLMATSA-N
MW454.53 g/mol
LogP4.69
Rot. Bonds3

About [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone

[(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (PubChem CID 11259556) has the molecular formula C24H33F3N2O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.

Molecular Properties

Compound Name[(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
PubChem CID11259556
Molecular FormulaC24H33F3N2O3
Molecular Weight454.53 g/mol
Exact Mass454.24
IUPAC Name[(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C1
InChIInChI=1S/C24H33F3N2O3/c1-15(2)23(8-7-20(10-23)28-11-16(3)32-17(4)12-28)22(30)29-13-18-9-19(24(25,26)27)5-6-21(18)31-14-29/h5-6,9,15-17,20H,7-8,10-14H2,1-4H3/t16-,17+,20-,23+/m1/s1
InChIKeyUNKXSVFWWYZLEV-UGBDLMATSA-N
XLogP4.69
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The IUPAC name of [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone (CID 11259556) is [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone.
What is the SMILES notation for [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The canonical SMILES for [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2C[C@@H](C)O[C@@H](C)C2)C1.
What is the InChIKey of [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
The InChIKey is UNKXSVFWWYZLEV-UGBDLMATSA-N. The full InChI is InChI=1S/C24H33F3N2O3/c1-15(2)23(8-7-20(10-23)28-11-16(3)32-17(4)12-28)22(30)29-13-18-9-19(24(25,26)27)5-6-21(18)31-14-29/h5-6,9,15-17,20H,7-8,10-14H2,1-4H3/t16-,17+,20-,23+/m1/s1.
What are the key properties of [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone?
[(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone has a molecular weight of 454.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1-propan-2-ylcyclopentyl]-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazin-3-yl]methanone is sourced from PubChem (CID 11259556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).