N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline

C29H27F6N3O — CID 58933136

IUPACN-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C29H27F6N3O/c1-16(2)22-11-8-12-23(17(3)4)25(22)36-24(18-9-6-5-7-10-18)27-37-26(38-39-27)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-17,24,36H,1-4H3
InChIKeyGAZZIUAOVXGNRD-UHFFFAOYSA-N
MW547.54 g/mol
LogP9.22
Rot. Bonds7

About N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline

N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline (PubChem CID 58933136) has the molecular formula C29H27F6N3O and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
PubChem CID58933136
Molecular FormulaC29H27F6N3O
Molecular Weight547.54 g/mol
Exact Mass547.21
IUPAC NameN-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
SMILESCC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1
InChIInChI=1S/C29H27F6N3O/c1-16(2)22-11-8-12-23(17(3)4)25(22)36-24(18-9-6-5-7-10-18)27-37-26(38-39-27)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-17,24,36H,1-4H3
InChIKeyGAZZIUAOVXGNRD-UHFFFAOYSA-N
XLogP9.22
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline
CID 58933167
5-[3,5-bis(trifluoromethyl)phenyl]-3-phenyl-1,2,4-oxadiazole
CID 25110321
N-methyl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63347563
(1S)-1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethanol
CID 66264287
3-phenyl-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19324593
1-methyl-N-[(R)-phenyl-(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-3-amine
CID 97075709
3-phenyl-5-[3-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 25110336
1-phenyl-2-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-ol
CID 104847315
3-[[2-(3-phenyl-1,2,4-oxadiazol-5-yl)propylamino]methyl]-5-(trifluoromethyl)phenol
CID 155948445
1,3-bis[2,6-di(propan-2-yl)phenyl]-5-(trifluoromethyl)benzene
CID 101460916
N-benzhydryl-3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]propanamide
CID 100756426
N-[1-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]cyclobutanecarboxamide
CID 91635714

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline (CID 58933136) is N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline is CC(C)c1cccc(C(C)C)c1NC(c1ccccc1)c1nc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)no1.
What is the InChIKey of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
The InChIKey is GAZZIUAOVXGNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F6N3O/c1-16(2)22-11-8-12-23(17(3)4)25(22)36-24(18-9-6-5-7-10-18)27-37-26(38-39-27)19-13-20(28(30,31)32)15-21(14-19)29(33,34)35/h5-17,24,36H,1-4H3.
What are the key properties of N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline?
N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline has a molecular weight of 547.54 g/mol, XLogP of 9.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 58933136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).