1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one

C21H22F3N3O3 — CID 71617703

IUPAC1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cncc(C(F)(F)F)c2)CCO3)C1
InChIInChI=1S/C21H22F3N3O3/c1-2-20(28)26-6-5-17(13-26)30-16-3-4-19-18(10-16)27(7-8-29-19)15-9-14(11-25-12-15)21(22,23)24/h3-4,9-12,17H,2,5-8,13H2,1H3/t17-/m0/s1
InChIKeyTWBGXWJLLSXUPQ-KRWDZBQOSA-N
MW421.42 g/mol
LogP4.02
Rot. Bonds4

About 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one

1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one (PubChem CID 71617703) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
PubChem CID71617703
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC Name1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cncc(C(F)(F)F)c2)CCO3)C1
InChIInChI=1S/C21H22F3N3O3/c1-2-20(28)26-6-5-17(13-26)30-16-3-4-19-18(10-16)27(7-8-29-19)15-9-14(11-25-12-15)21(22,23)24/h3-4,9-12,17H,2,5-8,13H2,1H3/t17-/m0/s1
InChIKeyTWBGXWJLLSXUPQ-KRWDZBQOSA-N
XLogP4.02
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

2-Methyl-4-pyridin-3-ylmethyl-4H-benzo[1,4]oxazin-3-one
CID 655824
oxan-4-yl-[(3S)-3-[[4-[6-(trifluoromethyl)pyridin-3-yl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]methanone
CID 71615951
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-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
cyclopropyl-[(3S)-3-[[1-[6-(difluoromethoxy)-5-methylpyridin-3-yl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]methanone
CID 89646472
1-[(3S)-3-[[1-[5-(difluoromethyl)-6-methoxypyridin-3-yl]-2,3-dihydropyrido[3,4-b][1,4]oxazin-7-yl]oxy]pyrrolidin-1-yl]-2-methoxyethanone
CID 89646543
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

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one (CID 71617703) is 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CC[C@H](Oc2ccc3c(c2)N(c2cncc(C(F)(F)F)c2)CCO3)C1.
What is the InChIKey of 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?
The InChIKey is TWBGXWJLLSXUPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-2-20(28)26-6-5-17(13-26)30-16-3-4-19-18(10-16)27(7-8-29-19)15-9-14(11-25-12-15)21(22,23)24/h3-4,9-12,17H,2,5-8,13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one?
1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one has a molecular weight of 421.42 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[4-[5-(trifluoromethyl)-3-pyridinyl]-2,3-dihydro-1,4-benzoxazin-6-yl]oxy]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 71617703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).