4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one

C20H17F3N2O2 — CID 42591648

IUPAC4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCc2onc(-c3cccc4ccccc34)c2C1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)10-8-18(26)25-11-9-17-16(12-25)19(24-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2
InChIKeyHBSLHKMNWRCDKR-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.72
Rot. Bonds3

About 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one

4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one (PubChem CID 42591648) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one
PubChem CID42591648
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Name4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one
SMILESO=C(CCC(F)(F)F)N1CCc2onc(-c3cccc4ccccc34)c2C1
InChIInChI=1S/C20H17F3N2O2/c21-20(22,23)10-8-18(26)25-11-9-17-16(12-25)19(24-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2
InChIKeyHBSLHKMNWRCDKR-UHFFFAOYSA-N
XLogP4.72
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-2-oxoethyl]urea
CID 56759573
1-[3-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-3-oxopropyl]piperidin-2-one
CID 42158190
2-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 56757044
(2S)-2-amino-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)pentan-1-one
CID 56869264
(4-methyl-1H-pyrrol-2-yl)-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 56868970
2-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)propane-1,3-diol
CID 56738395
2,2-dimethyl-6-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl)-3H-pyran-4-one
CID 25449437
2-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)-N-propan-2-ylpropanamide
CID 56760539
1-[3-(2-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-3-(furan-2-yl)propan-1-one
CID 25365222
3-[(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)methyl]phenol
CID 56750844
3-hydroxy-1-[3-(4-phenylphenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propan-1-one
CID 56749090
6-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)pyridine-2-carbonitrile
CID 56745627

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one (CID 42591648) is 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one is O=C(CCC(F)(F)F)N1CCc2onc(-c3cccc4ccccc34)c2C1.
What is the InChIKey of 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one?
The InChIKey is HBSLHKMNWRCDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c21-20(22,23)10-8-18(26)25-11-9-17-16(12-25)19(24-27-17)15-7-3-5-13-4-1-2-6-14(13)15/h1-7H,8-12H2.
What are the key properties of 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one?
4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one has a molecular weight of 374.36 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(3-naphthalen-1-yl-6,7-dihydro-4H-[1,2]oxazolo[4,5-c]pyridin-5-yl)butan-1-one is sourced from PubChem (CID 42591648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).