[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone

C17H17F5N2O2S — CID 70571809

IUPAC[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
SMILESCc1c(-c2ccc(C(=O)N3CCCC(C(C)(F)F)C3)s2)noc1C(F)(F)F
InChIInChI=1S/C17H17F5N2O2S/c1-9-13(23-26-14(9)17(20,21)22)11-5-6-12(27-11)15(25)24-7-3-4-10(8-24)16(2,18)19/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyXMHNBLHTJUWAGQ-UHFFFAOYSA-N
MW408.39 g/mol
LogP5.24
Rot. Bonds3

About [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone

[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone (PubChem CID 70571809) has the molecular formula C17H17F5N2O2S and a molecular weight of 408.39 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
PubChem CID70571809
Molecular FormulaC17H17F5N2O2S
Molecular Weight408.39 g/mol
Exact Mass408.09
IUPAC Name[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
SMILESCc1c(-c2ccc(C(=O)N3CCCC(C(C)(F)F)C3)s2)noc1C(F)(F)F
InChIInChI=1S/C17H17F5N2O2S/c1-9-13(23-26-14(9)17(20,21)22)11-5-6-12(27-11)15(25)24-7-3-4-10(8-24)16(2,18)19/h5-6,10H,3-4,7-8H2,1-2H3
InChIKeyXMHNBLHTJUWAGQ-UHFFFAOYSA-N
XLogP5.24
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.39
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-methylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 70274257
[(3R)-3-methoxypiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 70570754
[(3R)-3-methylpyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 153168210
(3S)-N-methyl-1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxamide;(3R)-N-methyl-1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidine-3-carboxamide
CID 158684490
[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 25211710
ethane;[3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 143770954
[(3S)-3-(methylaminomethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
CID 131729828
[3-(4-methylpiperazin-1-yl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
CID 131729825
N-[1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidin-3-yl]methanesulfonamide
CID 68563680
[(3R)-3-aminopyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;hydrochloride
CID 141232521
[(3R)-1-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophene-2-carbonyl]piperidin-3-yl]methanesulfonamide
CID 140785425
(4-iodopiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone
CID 118974602

Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
The IUPAC name of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone (CID 70571809) is [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone.
What is the SMILES notation for [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
The canonical SMILES for [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone is Cc1c(-c2ccc(C(=O)N3CCCC(C(C)(F)F)C3)s2)noc1C(F)(F)F.
What is the InChIKey of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
The InChIKey is XMHNBLHTJUWAGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N2O2S/c1-9-13(23-26-14(9)17(20,21)22)11-5-6-12(27-11)15(25)24-7-3-4-10(8-24)16(2,18)19/h5-6,10H,3-4,7-8H2,1-2H3.
What are the key properties of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone?
[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone has a molecular weight of 408.39 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone is sourced from PubChem (CID 70571809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).