4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide

C29H28F3N5O5 — CID 135487821

IUPAC4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCc3noc(=O)[nH]3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F3N5O5/c1-28(2,3)20-8-12-22(13-9-20)37(26(39)34-21-10-14-23(15-11-21)41-29(30,31)32)17-18-4-6-19(7-5-18)25(38)33-16-24-35-27(40)42-36-24/h4-15H,16-17H2,1-3H3,(H,33,38)(H,34,39)(H,35,36,40)
InChIKeyPMPXVGSOJBQWGZ-UHFFFAOYSA-N
MW583.57 g/mol
LogP5.73
Rot. Bonds8

About 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide

4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide (PubChem CID 135487821) has the molecular formula C29H28F3N5O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide
PubChem CID135487821
Molecular FormulaC29H28F3N5O5
Molecular Weight583.57 g/mol
Exact Mass583.20
IUPAC Name4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide
SMILESCC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCc3noc(=O)[nH]3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C29H28F3N5O5/c1-28(2,3)20-8-12-22(13-9-20)37(26(39)34-21-10-14-23(15-11-21)41-29(30,31)32)17-18-4-6-19(7-5-18)25(38)33-16-24-35-27(40)42-36-24/h4-15H,16-17H2,1-3H3,(H,33,38)(H,34,39)(H,35,36,40)
InChIKeyPMPXVGSOJBQWGZ-UHFFFAOYSA-N
XLogP5.73
TPSA129.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.57
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
N-(N'-diazenylcarbamimidoyl)-4-[[4-piperidin-1-yl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzamide
CID 163449740
3-[[4-[[4-butyl-2-methyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]propanoic acid
CID 23549629
4-tert-butyl-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726194
[amino-[(Z)-aminodiazenyl]methylidene]-[4-[[N-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl]-4-(trifluoromethoxy)anilino]methyl]benzoyl]azanium
CID 142027693
3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526686
3-[[[4-[[4-butoxy-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]phenyl]-hydroxymethyl]amino]propanoic acid
CID 142027585
methyl 2-[N-[(4-fluorophenyl)methyl]-4-[4-(trifluoromethoxy)phenyl]anilino]-2-oxoacetate
CID 59820829
3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]-N,N-dimethylbenzamide
CID 22502345
4-(methylsulfanylmethyl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 2526024
(2,3,4,5,6-pentafluorophenyl) 3-[[(4-tert-butylphenyl)-[[4-(2H-tetrazol-5-ylcarbamoyl)phenyl]methyl]carbamoyl]amino]benzoate
CID 18346946
4-[[4-tert-butyl-N-[(3-methylsulfanylphenyl)carbamoyl]anilino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549819

Frequently Asked Questions

What is the IUPAC name of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The IUPAC name of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide (CID 135487821) is 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide.
What is the SMILES notation for 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The canonical SMILES for 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide is CC(C)(C)c1ccc(N(Cc2ccc(C(=O)NCc3noc(=O)[nH]3)cc2)C(=O)Nc2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide?
The InChIKey is PMPXVGSOJBQWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O5/c1-28(2,3)20-8-12-22(13-9-20)37(26(39)34-21-10-14-23(15-11-21)41-29(30,31)32)17-18-4-6-19(7-5-18)25(38)33-16-24-35-27(40)42-36-24/h4-15H,16-17H2,1-3H3,(H,33,38)(H,34,39)(H,35,36,40).
What are the key properties of 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide?
4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide has a molecular weight of 583.57 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-tert-butyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]benzamide is sourced from PubChem (CID 135487821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).