(3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene

C35H41F6N3O2 — CID 170787156

IUPAC(3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCC.CC(=O)[C@@H](N)CC(F)(F)c1cc(F)c(-c2nnc(C(C)(C)C)o2)cc1C.CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H22F3N3O2.C15H13F3.C2H6/c1-9-6-11(15-23-24-16(26-15)17(3,4)5)13(19)7-12(9)18(20,21)8-14(22)10(2)25;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16,17)18;1-2/h6-7,14H,8,22H2,1-5H3;3-10H,2H2,1H3;1-2H3/t14-;;/m0../s1
InChIKeyZHWMSOKFUPEKAJ-UTLKBRERSA-N
MW649.72 g/mol
LogP9.84
Rot. Bonds7

About (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene

(3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 170787156) has the molecular formula C35H41F6N3O2 and a molecular weight of 649.72 g/mol. Its IUPAC name is (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Name(3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID170787156
Molecular FormulaC35H41F6N3O2
Molecular Weight649.72 g/mol
Exact Mass649.31
IUPAC Name(3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCC.CC(=O)[C@@H](N)CC(F)(F)c1cc(F)c(-c2nnc(C(C)(C)C)o2)cc1C.CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H22F3N3O2.C15H13F3.C2H6/c1-9-6-11(15-23-24-16(26-15)17(3,4)5)13(19)7-12(9)18(20,21)8-14(22)10(2)25;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16,17)18;1-2/h6-7,14H,8,22H2,1-5H3;3-10H,2H2,1H3;1-2H3/t14-;;/m0../s1
InChIKeyZHWMSOKFUPEKAJ-UTLKBRERSA-N
XLogP9.84
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 59.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene (CID 170787156) is (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene is CC.CC(=O)[C@@H](N)CC(F)(F)c1cc(F)c(-c2nnc(C(C)(C)C)o2)cc1C.CCc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is ZHWMSOKFUPEKAJ-UTLKBRERSA-N. The full InChI is InChI=1S/C18H22F3N3O2.C15H13F3.C2H6/c1-9-6-11(15-23-24-16(26-15)17(3,4)5)13(19)7-12(9)18(20,21)8-14(22)10(2)25;1-2-11-3-5-12(6-4-11)13-7-9-14(10-8-13)15(16,17)18;1-2/h6-7,14H,8,22H2,1-5H3;3-10H,2H2,1H3;1-2H3/t14-;;/m0../s1.
What are the key properties of (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene?
(3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 649.72 g/mol, XLogP of 9.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-[4-(5-tert-butyl-1,3,4-oxadiazol-2-yl)-5-fluoro-2-methylphenyl]-5,5-difluoropentan-2-one;ethane;1-ethyl-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 170787156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).