1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one

C25H26F3N3O4 — CID 146915662

IUPAC1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one
SMILESCc1nc(C(C)(COCc2ccccc2)CC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1
InChIInChI=1S/C25H26F3N3O4/c1-16-30-23(31-35-16)24(2,14-33-13-17-6-4-3-5-7-17)11-21(32)20-10-22(34-15-25(26,27)28)19(12-29-20)18-8-9-18/h3-7,10,12,18H,8-9,11,13-15H2,1-2H3
InChIKeyACEGPZUTWTULCQ-UHFFFAOYSA-N
MW489.49 g/mol
LogP5.34
Rot. Bonds11

About 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one

1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one (PubChem CID 146915662) has the molecular formula C25H26F3N3O4 and a molecular weight of 489.49 g/mol. Its IUPAC name is 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one.

Molecular Properties

Compound Name1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one
PubChem CID146915662
Molecular FormulaC25H26F3N3O4
Molecular Weight489.49 g/mol
Exact Mass489.19
IUPAC Name1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one
SMILESCc1nc(C(C)(COCc2ccccc2)CC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1
InChIInChI=1S/C25H26F3N3O4/c1-16-30-23(31-35-16)24(2,14-33-13-17-6-4-3-5-7-17)11-21(32)20-10-22(34-15-25(26,27)28)19(12-29-20)18-8-9-18/h3-7,10,12,18H,8-9,11,13-15H2,1-2H3
InChIKeyACEGPZUTWTULCQ-UHFFFAOYSA-N
XLogP5.34
TPSA87.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.49
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-4-(3,3-difluoroazetidin-1-yl)-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one
CID 146793385
5-cyclopropyl-N-[1-cyclopropyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90214915
(3S)-4-cyclopropyl-1-[5-(3,3-difluoroazetidin-1-yl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one
CID 148645593
5-cyclopropyl-2-methyl-4-(2,2,2-trifluoroethoxy)pyridine;N-[1-hydroxy-2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]formamide
CID 144638470
5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;2-methylpropan-2-amine
CID 158536635
3-cyclopropyl-1-[5-(1-fluorocyclobutyl)-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-(5-methyl-1,2,4-oxadiazol-3-yl)butan-1-one
CID 158116709
tert-butyl 2-(cyclopropylmethyl)-4-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-2-methyl-4-oxobutanoate
CID 158986571
N-[(2S)-4-amino-2-cyclopropyl-4-oxobutan-2-yl]-5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 90205070
5-chloro-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid;N-[(1S)-1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]decan-1-amine
CID 158419236
tert-butyl 3-cyclopropyl-3-[[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoate
CID 90203437
5-cyclobutyl-3-[(2R)-1-cyclopropyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]-4-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 142794309
4-cyclopropyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)-(3-methyloxetan-3-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 129216402

Frequently Asked Questions

What is the IUPAC name of 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one?
The IUPAC name of 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one (CID 146915662) is 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one.
What is the SMILES notation for 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one?
The canonical SMILES for 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one is Cc1nc(C(C)(COCc2ccccc2)CC(=O)c2cc(OCC(F)(F)F)c(C3CC3)cn2)no1.
What is the InChIKey of 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one?
The InChIKey is ACEGPZUTWTULCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O4/c1-16-30-23(31-35-16)24(2,14-33-13-17-6-4-3-5-7-17)11-21(32)20-10-22(34-15-25(26,27)28)19(12-29-20)18-8-9-18/h3-7,10,12,18H,8-9,11,13-15H2,1-2H3.
What are the key properties of 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one?
1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one has a molecular weight of 489.49 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-cyclopropyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-3-methyl-3-(5-methyl-1,2,4-oxadiazol-3-yl)-4-phenylmethoxybutan-1-one is sourced from PubChem (CID 146915662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).