N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide

C25H31F4N3O4 — CID 159106183

IUPACN-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide
SMILESCC(C)(C)c1ccc(CC(=O)[C@H](NC(=O)Cc2cc(=O)[nH]o2)C2CCN(CC(F)(F)F)CC2)cc1F
InChIInChI=1S/C25H31F4N3O4/c1-24(2,3)18-5-4-15(10-19(18)26)11-20(33)23(30-21(34)12-17-13-22(35)31-36-17)16-6-8-32(9-7-16)14-25(27,28)29/h4-5,10,13,16,23H,6-9,11-12,14H2,1-3H3,(H,30,34)(H,31,35)/t23-/m1/s1
InChIKeyKDXNFWKWRPYSBG-HSZRJFAPSA-N
MW513.53 g/mol
LogP3.52
Rot. Bonds8

About N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide

N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide (PubChem CID 159106183) has the molecular formula C25H31F4N3O4 and a molecular weight of 513.53 g/mol. Its IUPAC name is N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide
PubChem CID159106183
Molecular FormulaC25H31F4N3O4
Molecular Weight513.53 g/mol
Exact Mass513.23
IUPAC NameN-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide
SMILESCC(C)(C)c1ccc(CC(=O)[C@H](NC(=O)Cc2cc(=O)[nH]o2)C2CCN(CC(F)(F)F)CC2)cc1F
InChIInChI=1S/C25H31F4N3O4/c1-24(2,3)18-5-4-15(10-19(18)26)11-20(33)23(30-21(34)12-17-13-22(35)31-36-17)16-6-8-32(9-7-16)14-25(27,28)29/h4-5,10,13,16,23H,6-9,11-12,14H2,1-3H3,(H,30,34)(H,31,35)/t23-/m1/s1
InChIKeyKDXNFWKWRPYSBG-HSZRJFAPSA-N
XLogP3.52
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-[1-[2-(4-tert-butyl-3-fluorophenyl)acetyl]-6-ethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
CID 161071428
N-[3-(4-tert-butyl-3-fluorophenyl)-1-(4,4-difluorocyclohexyl)-2-oxopropyl]-N-methyl-3-oxo-1,2-oxazole-5-carboxamide
CID 158417410
N-[3-(3,5-difluoro-4-trimethylsilylphenyl)-1-(oxan-4-yl)-2-oxopropyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 159160294
(1R)-N-(4-tert-butyl-3-fluorophenyl)-6-methoxy-2-[2-(3-oxo-1,2-oxazol-5-yl)acetyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 121316298
(3R)-N-[(1S)-3-(4-tert-butyl-3-chlorophenyl)-1-(oxan-4-yl)-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 159498416
(3S)-N-[3-(4-tert-butyl-3-fluorophenyl)-1-[4-(2-hydroxypropan-2-yl)phenyl]-2-oxopropyl]-5-oxopyrrolidine-3-carboxamide
CID 160832405
2-methyl-3-oxo-N-[1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]-1H-pyrazole-5-carboxamide
CID 138035128
5-[2-[(1R)-1-[2-(4-tert-butyl-3,5-difluorophenyl)acetyl]-6-methoxy-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,2-oxazol-3-one
CID 157160497
N-[(3-chloro-4-fluorophenyl)-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]-2-methyl-3-oxopiperazine-1-carboxamide
CID 167192191
1-cyclopropyl-3-(3,4-difluorophenyl)-1-methoxypropan-2-one
CID 116709160
1-[(4-tert-butyl-3-fluorophenyl)methyl]pyridin-2-one
CID 176700827
N-[2-(4-tert-butyl-3-fluoroanilino)-1-[4-(methoxymethyl)phenyl]-2-oxoethyl]-3-oxo-1,2-oxazole-5-carboxamide
CID 129055257

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide?
The IUPAC name of N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide (CID 159106183) is N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide.
What is the SMILES notation for N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide?
The canonical SMILES for N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide is CC(C)(C)c1ccc(CC(=O)[C@H](NC(=O)Cc2cc(=O)[nH]o2)C2CCN(CC(F)(F)F)CC2)cc1F.
What is the InChIKey of N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide?
The InChIKey is KDXNFWKWRPYSBG-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31F4N3O4/c1-24(2,3)18-5-4-15(10-19(18)26)11-20(33)23(30-21(34)12-17-13-22(35)31-36-17)16-6-8-32(9-7-16)14-25(27,28)29/h4-5,10,13,16,23H,6-9,11-12,14H2,1-3H3,(H,30,34)(H,31,35)/t23-/m1/s1.
What are the key properties of N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide?
N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide has a molecular weight of 513.53 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-3-(4-tert-butyl-3-fluorophenyl)-2-oxo-1-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]propyl]-2-(3-oxo-1,2-oxazol-5-yl)acetamide is sourced from PubChem (CID 159106183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).