3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde

C20H22F3N3O4 — CID 87368803

IUPAC3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(C(=O)N4CCC(F)(F)CC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H22F3N3O4/c1-11-8-26(9-12(2)29-11)17-13(10-27)7-14-16(24-30-18(14)15(17)21)19(28)25-5-3-20(22,23)4-6-25/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+
InChIKeySXHLNNPSJNJTDI-TXEJJXNPSA-N
MW425.41 g/mol
LogP3.26
Rot. Bonds3

About 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde

3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde (PubChem CID 87368803) has the molecular formula C20H22F3N3O4 and a molecular weight of 425.41 g/mol. Its IUPAC name is 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
PubChem CID87368803
Molecular FormulaC20H22F3N3O4
Molecular Weight425.41 g/mol
Exact Mass425.16
IUPAC Name3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde
SMILESC[C@@H]1CN(c2c(C=O)cc3c(C(=O)N4CCC(F)(F)CC4)noc3c2F)C[C@H](C)O1
InChIInChI=1S/C20H22F3N3O4/c1-11-8-26(9-12(2)29-11)17-13(10-27)7-14-16(24-30-18(14)15(17)21)19(28)25-5-3-20(22,23)4-6-25/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+
InChIKeySXHLNNPSJNJTDI-TXEJJXNPSA-N
XLogP3.26
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.41
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3,3-difluoropyrrolidin-1-yl)-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazol-3-yl]methanone
CID 77272760
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[4-(morpholine-4-carbonyl)-1,3-thiazol-5-yl]-1,2-benzoxazole-5-carbaldehyde
CID 87398890
6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-3-(triazol-2-yl)-1,2-benzoxazole-5-carbaldehyde
CID 91462461
(4'S,6'R,7'R)-13'-(4,4-difluoropiperidine-1-carbonyl)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432751
6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(5R)-5-methyl-2-oxo-1,3-thiazolidin-3-yl]-1,2-benzoxazole-5-carbaldehyde
CID 146499759
1-[6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carbonyl]azetidine-3-carbonitrile
CID 77272578
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-2-methyl-3-oxo-1,2-benzoxazole-5-carbaldehyde
CID 87368817
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-[(1-methylpyrazol-4-yl)methylamino]-1,2-benzoxazole-5-carbaldehyde
CID 87369427
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-7-fluoro-5-(hydroxymethyl)-N,N-dimethyl-1,2-benzoxazole-3-carboxamide
CID 67358081
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-3-(1H-imidazol-5-ylmethylamino)-1,2-benzoxazole-5-carbaldehyde
CID 87368695
6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-7-fluoro-5-(hydroxymethyl)-1,2-benzoxazole-3-carboxamide
CID 67359591
(4'S,6'R,7'R)-13'-(3,3-difluoroazetidine-1-carbonyl)-17'-fluoro-4',6'-dimethylspiro[1,3-diazinane-5,8'-5,15-dioxa-2,14-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),10,12(16),13-tetraene]-2,4,6-trione
CID 67432930

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The IUPAC name of 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde (CID 87368803) is 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde.
What is the SMILES notation for 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The canonical SMILES for 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde is C[C@@H]1CN(c2c(C=O)cc3c(C(=O)N4CCC(F)(F)CC4)noc3c2F)C[C@H](C)O1.
What is the InChIKey of 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
The InChIKey is SXHLNNPSJNJTDI-TXEJJXNPSA-N. The full InChI is InChI=1S/C20H22F3N3O4/c1-11-8-26(9-12(2)29-11)17-13(10-27)7-14-16(24-30-18(14)15(17)21)19(28)25-5-3-20(22,23)4-6-25/h7,10-12H,3-6,8-9H2,1-2H3/t11-,12+.
What are the key properties of 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde?
3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde has a molecular weight of 425.41 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoropiperidine-1-carbonyl)-6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-7-fluoro-1,2-benzoxazole-5-carbaldehyde is sourced from PubChem (CID 87368803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).