4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol

C35H33F2N3O4 — CID 145099273

IUPAC4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol
SMILESCC(C)(C)c1ccc(C(=O)NC(C=O)Cc2ccc(-c3noc(-c4ccc(-c5ccc(F)c(F)c5)cc4)n3)cc2)cc1.CO
InChIInChI=1S/C34H29F2N3O3.CH4O/c1-34(2,3)27-15-12-24(13-16-27)32(41)37-28(20-40)18-21-4-6-23(7-5-21)31-38-33(42-39-31)25-10-8-22(9-11-25)26-14-17-29(35)30(36)19-26;1-2/h4-17,19-20,28H,18H2,1-3H3,(H,37,41);2H,1H3
InChIKeyDNCFIZOFGCVFNJ-UHFFFAOYSA-N
MW597.66 g/mol
LogP6.79
Rot. Bonds8

About 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol

4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol (PubChem CID 145099273) has the molecular formula C35H33F2N3O4 and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol.

Molecular Properties

Compound Name4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol
PubChem CID145099273
Molecular FormulaC35H33F2N3O4
Molecular Weight597.66 g/mol
Exact Mass597.24
IUPAC Name4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol
SMILESCC(C)(C)c1ccc(C(=O)NC(C=O)Cc2ccc(-c3noc(-c4ccc(-c5ccc(F)c(F)c5)cc4)n3)cc2)cc1.CO
InChIInChI=1S/C34H29F2N3O3.CH4O/c1-34(2,3)27-15-12-24(13-16-27)32(41)37-28(20-40)18-21-4-6-23(7-5-21)31-38-33(42-39-31)25-10-8-22(9-11-25)26-14-17-29(35)30(36)19-26;1-2/h4-17,19-20,28H,18H2,1-3H3,(H,37,41);2H,1H3
InChIKeyDNCFIZOFGCVFNJ-UHFFFAOYSA-N
XLogP6.79
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(3-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 78129548
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123385908
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 71604065
3,5-bis[4-(4-tert-butylphenyl)phenyl]-1,2,4-oxadiazole
CID 23379869
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 71604192
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2,4-dimethoxyphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 78129565
2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-[4-(2-cyanophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 123759498
2-[(4-tert-butylbenzoyl)amino]-3-[4-(3-penta-2,4-dien-2-yl-1,2,4-oxadiazol-5-yl)phenyl]propanoic acid
CID 123814718
4-tert-butyl-N-[1-oxo-3-[4-[5-(1,2,3,4-tetrahydroquinolin-6-yl)pyrimidin-2-yl]phenyl]propan-2-yl]benzamide
CID 155130859
4-tert-butyl-N-[(1R)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384523
4-tert-butyl-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutyl]benzamide
CID 95384522
5-(4-tert-butylphenyl)-3-(4-phenylphenyl)-1,2,4-oxadiazole
CID 22134303

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol?
The IUPAC name of 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol (CID 145099273) is 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol.
What is the SMILES notation for 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol?
The canonical SMILES for 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol is CC(C)(C)c1ccc(C(=O)NC(C=O)Cc2ccc(-c3noc(-c4ccc(-c5ccc(F)c(F)c5)cc4)n3)cc2)cc1.CO.
What is the InChIKey of 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol?
The InChIKey is DNCFIZOFGCVFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N3O3.CH4O/c1-34(2,3)27-15-12-24(13-16-27)32(41)37-28(20-40)18-21-4-6-23(7-5-21)31-38-33(42-39-31)25-10-8-22(9-11-25)26-14-17-29(35)30(36)19-26;1-2/h4-17,19-20,28H,18H2,1-3H3,(H,37,41);2H,1H3.
What are the key properties of 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol?
4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol has a molecular weight of 597.66 g/mol, XLogP of 6.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[1-[4-[5-[4-(3,4-difluorophenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]-3-oxopropan-2-yl]benzamide;methanol is sourced from PubChem (CID 145099273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).