3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid

C25H26F3NO3S — CID 87189985

IUPAC3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(CCc2sc3cc(C(F)(F)F)ccc3c2C(C)C)=NO)ccc1CCC(=O)O
InChIInChI=1S/C25H26F3NO3S/c1-14(2)24-19-8-7-18(25(26,27)28)13-22(19)33-21(24)10-9-20(29-32)17-5-4-16(15(3)12-17)6-11-23(30)31/h4-5,7-8,12-14,32H,6,9-11H2,1-3H3,(H,30,31)
InChIKeyRDTZROKYQBDTKY-UHFFFAOYSA-N
MW477.55 g/mol
LogP7.18
Rot. Bonds8

About 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid

3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid (PubChem CID 87189985) has the molecular formula C25H26F3NO3S and a molecular weight of 477.55 g/mol. Its IUPAC name is 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid
PubChem CID87189985
Molecular FormulaC25H26F3NO3S
Molecular Weight477.55 g/mol
Exact Mass477.16
IUPAC Name3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid
SMILESCc1cc(C(CCc2sc3cc(C(F)(F)F)ccc3c2C(C)C)=NO)ccc1CCC(=O)O
InChIInChI=1S/C25H26F3NO3S/c1-14(2)24-19-8-7-18(25(26,27)28)13-22(19)33-21(24)10-9-20(29-32)17-5-4-16(15(3)12-17)6-11-23(30)31/h4-5,7-8,12-14,32H,6,9-11H2,1-3H3,(H,30,31)
InChIKeyRDTZROKYQBDTKY-UHFFFAOYSA-N
XLogP7.18
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.55
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenoxy]acetate
CID 86652871
3-[2-methyl-4-[4-[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]but-1-en-2-yl]phenyl]propanoic acid
CID 24852524
1-(4-hydroxy-3-methylphenyl)-3-[3-methyl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propan-1-one
CID 66884347
2-[[5-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-yl]oxy]butanoic acid
CID 67117065
3-[2-methyl-4-(trifluoromethyl)phenyl]-1-phenylpropan-1-one
CID 102755961
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726
methyl 3-[2-methyl-4-[3-[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]propanoyl]phenyl]propanoate
CID 69007255
3-[3-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]propyl]-1,2-benzoxazol-6-amine
CID 140564599
N-methyl-3-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]-1,2-benzoxazol-6-amine
CID 66883535
2-[2,3-dichloro-4-[3-hydroxyimino-3-[4-(trifluoromethyl)phenyl]propyl]phenoxy]butanoic acid
CID 74423772
3-[2-methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]phenyl]propanoic acid
CID 10127507
3-[2-methyl-4-[(2S)-2-[5-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]propoxy]phenyl]propanoic acid
CID 10174336

Frequently Asked Questions

What is the IUPAC name of 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid (CID 87189985) is 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid is Cc1cc(C(CCc2sc3cc(C(F)(F)F)ccc3c2C(C)C)=NO)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid?
The InChIKey is RDTZROKYQBDTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO3S/c1-14(2)24-19-8-7-18(25(26,27)28)13-22(19)33-21(24)10-9-20(29-32)17-5-4-16(15(3)12-17)6-11-23(30)31/h4-5,7-8,12-14,32H,6,9-11H2,1-3H3,(H,30,31).
What are the key properties of 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid?
3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid has a molecular weight of 477.55 g/mol, XLogP of 7.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[N-hydroxy-C-[2-[3-propan-2-yl-6-(trifluoromethyl)-1-benzothiophen-2-yl]ethyl]carbonimidoyl]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 87189985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).