1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

C18H16F3N5O2 — CID 160573357

IUPAC1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1c2c(noc2-c2cn(C)nn2)CCN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3N5O2/c1-9-16-13(23-28-18(16)14-8-25(2)24-22-14)3-4-26(9)15(27)7-10-5-11(19)17(21)12(20)6-10/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyRAVBFXHDCUKTLV-VIFPVBQESA-N
MW391.35 g/mol
LogP2.58
Rot. Bonds3

About 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 160573357) has the molecular formula C18H16F3N5O2 and a molecular weight of 391.35 g/mol. Its IUPAC name is 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
PubChem CID160573357
Molecular FormulaC18H16F3N5O2
Molecular Weight391.35 g/mol
Exact Mass391.13
IUPAC Name1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
SMILESC[C@H]1c2c(noc2-c2cn(C)nn2)CCN1C(=O)Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C18H16F3N5O2/c1-9-16-13(23-28-18(16)14-8-25(2)24-22-14)3-4-26(9)15(27)7-10-5-11(19)17(21)12(20)6-10/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1
InChIKeyRAVBFXHDCUKTLV-VIFPVBQESA-N
XLogP2.58
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone with MolForge

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Related Compounds

N-Ethyl-N-{2-[5-(5-fluoropyridin-2-yl)-1,2-oxazol-3-yl]ethyl}-5-methyl-2-(2H-1,2,3-triazol-2-yl)benzamide
CID 71007307
3-(3,4-difluorophenyl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 56753692
5-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(3-fluorophenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 25297433
3-(3,4-Difluorophenyl)-5-[(5-methyl-2-pyrazinyl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 26391877
2-[1-[4-(Cyclohexen-1-yl)triazol-1-yl]propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
CID 53382930
2-[1-(4-Phenyltriazol-1-yl)propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
CID 53382931
3-(3,4-difluorophenyl)-5-[2-methyl-3-(1H-pyrazol-1-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 56754459
1-(4-fluorobenzyl)-N-methyl-N-[(5-phenyl-3-isoxazolyl)methyl]-1H-1,2,3-triazole-4-carboxamide
CID 56914470
(6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl)(3-(4-fluorophenyl)-1-methyl-1H-pyrazol-5-yl)methanone
CID 86265119
N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 139228848
2-[1-(4-Cyclopropyltriazol-1-yl)propan-2-yl]-1-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]indazol-3-one
CID 53382935
1-[(3-Propan-2-yl-1,2-oxazol-5-yl)methyl]-2-[1-(4-propyltriazol-1-yl)propan-2-yl]indazol-3-one
CID 53382927

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The IUPAC name of 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 160573357) is 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.
What is the SMILES notation for 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The canonical SMILES for 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is C[C@H]1c2c(noc2-c2cn(C)nn2)CCN1C(=O)Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
The InChIKey is RAVBFXHDCUKTLV-VIFPVBQESA-N. The full InChI is InChI=1S/C18H16F3N5O2/c1-9-16-13(23-28-18(16)14-8-25(2)24-22-14)3-4-26(9)15(27)7-10-5-11(19)17(21)12(20)6-10/h5-6,8-9H,3-4,7H2,1-2H3/t9-/m0/s1.
What are the key properties of 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?
1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 391.35 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-methyl-3-(1-methyltriazol-4-yl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 160573357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).