but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate

C28H25F6NO4 — CID 59192919

IUPACbut-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate
SMILESC=CCCOC(=O)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H25F6NO4/c1-2-3-15-37-25(36)35-19-26(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)38-27(29,30)31)22-12-8-14-24(17-22)39-28(32,33)34/h2,4-14,16-17H,1,3,15,18-19H2,(H,35,36)
InChIKeyJIKNSXHEHCFMAB-UHFFFAOYSA-N
MW553.50 g/mol
LogP7.31
Rot. Bonds11

About but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate

but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate (PubChem CID 59192919) has the molecular formula C28H25F6NO4 and a molecular weight of 553.50 g/mol. Its IUPAC name is but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate.

Molecular Properties

Compound Namebut-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate
PubChem CID59192919
Molecular FormulaC28H25F6NO4
Molecular Weight553.50 g/mol
Exact Mass553.17
IUPAC Namebut-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate
SMILESC=CCCOC(=O)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H25F6NO4/c1-2-3-15-37-25(36)35-19-26(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)38-27(29,30)31)22-12-8-14-24(17-22)39-28(32,33)34/h2,4-14,16-17H,1,3,15,18-19H2,(H,35,36)
InChIKeyJIKNSXHEHCFMAB-UHFFFAOYSA-N
XLogP7.31
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.50
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 24956819
2-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192724
3-methoxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]propanamide
CID 59192939
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 89265915
3-methyl-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 59192657
4-chloro-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]benzamide
CID 89266060
4,4,4-trifluoro-3-hydroxy-N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]butanamide
CID 24952899
hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 170199403
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-1,2-oxazole-5-carboxamide
CID 59192843
1-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 89266013
3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propan-1-amine
CID 59192639
1-cyclopentyl-3-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]urea
CID 59192651

Frequently Asked Questions

What is the IUPAC name of but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate?
The IUPAC name of but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate (CID 59192919) is but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate.
What is the SMILES notation for but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate?
The canonical SMILES for but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate is C=CCCOC(=O)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate?
The InChIKey is JIKNSXHEHCFMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F6NO4/c1-2-3-15-37-25(36)35-19-26(18-20-9-5-4-6-10-20,21-11-7-13-23(16-21)38-27(29,30)31)22-12-8-14-24(17-22)39-28(32,33)34/h2,4-14,16-17H,1,3,15,18-19H2,(H,35,36).
What are the key properties of but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate?
but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate has a molecular weight of 553.50 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]carbamate is sourced from PubChem (CID 59192919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).