oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone

C24H26F3N3O4 — CID 71615951

IUPACoxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Oc2ccc3c(c2)N(c2ccc(C(F)(F)F)nc2)CCO3)C1
InChIInChI=1S/C24H26F3N3O4/c25-24(26,27)22-4-1-17(14-28-22)30-9-12-33-21-3-2-18(13-20(21)30)34-19-5-8-29(15-19)23(31)16-6-10-32-11-7-16/h1-4,13-14,16,19H,5-12,15H2/t19-/m0/s1
InChIKeyMECWJXXLCBNRBD-IBGZPJMESA-N
MW477.48 g/mol
LogP4.04
Rot. Bonds4

About oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone

oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 71615951) has the molecular formula C24H26F3N3O4 and a molecular weight of 477.48 g/mol. Its IUPAC name is oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Nameoxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
PubChem CID71615951
Molecular FormulaC24H26F3N3O4
Molecular Weight477.48 g/mol
Exact Mass477.19
IUPAC Nameoxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
SMILESO=C(C1CCOCC1)N1CC[C@H](Oc2ccc3c(c2)N(c2ccc(C(F)(F)F)nc2)CCO3)C1
InChIInChI=1S/C24H26F3N3O4/c25-24(26,27)22-4-1-17(14-28-22)30-9-12-33-21-3-2-18(13-20(21)30)34-19-5-8-29(15-19)23(31)16-6-10-32-11-7-16/h1-4,13-14,16,19H,5-12,15H2/t19-/m0/s1
InChIKeyMECWJXXLCBNRBD-IBGZPJMESA-N
XLogP4.04
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

1-[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
CID 71617588
1-[(3S)-3-[[4-[5-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
CID 71617703
1-[(3S)-3-[[4-(5-fluoro-6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-2-methoxyethanone
CID 89645823
1-[(3S)-3-[[4-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
CID 89646209
1,4-dioxan-2-yl-[(3S)-3-[[4-(5-fluoro-6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
CID 89646310
1-[(3S)-3-[[4-(5-fluoro-6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-3-hydroxypropan-1-one
CID 89646341
oxan-4-yl-[(3S)-3-[[4-[5-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
CID 89646804
1-[(3S)-3-[[4-(5-fluoro-6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 89646836
1-[(3S)-3-[[4-(5-fluoro-6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
CID 89647147
1-[(3S)-3-[[4-(5-fluoro-6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-3-methylsulfonylpropan-1-one
CID 89647332
[(3S)-3-[[4-[6-amino-5-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 89649454
[(3S)-3-[[4-[5-(difluoromethyl)-6-methylsulfonylpyridin-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]-[(3R)-oxolan-3-yl]methanone
CID 89661314

Frequently Asked Questions

What is the IUPAC name of oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?
The IUPAC name of oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone (CID 71615951) is oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone is O=C(C1CCOCC1)N1CC[C@H](Oc2ccc3c(c2)N(c2ccc(C(F)(F)F)nc2)CCO3)C1.
What is the InChIKey of oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?
The InChIKey is MECWJXXLCBNRBD-IBGZPJMESA-N. The full InChI is InChI=1S/C24H26F3N3O4/c25-24(26,27)22-4-1-17(14-28-22)30-9-12-33-21-3-2-18(13-20(21)30)34-19-5-8-29(15-19)23(31)16-6-10-32-11-7-16/h1-4,13-14,16,19H,5-12,15H2/t19-/m0/s1.
What are the key properties of oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone?
oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 477.48 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 71615951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).