2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide

C21H15F4NO3S — CID 89092766

IUPAC2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2csc(C=O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H15F4NO3S/c1-29-19-5-2-12(14-7-16(10-27)30-11-14)6-13(19)9-26-20(28)17-4-3-15(8-18(17)22)21(23,24)25/h2-8,10-11H,9H2,1H3,(H,26,28)
InChIKeyRZFWJWOAQXVKRU-UHFFFAOYSA-N
MW437.41 g/mol
LogP5.32
Rot. Bonds6

About 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide

2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 89092766) has the molecular formula C21H15F4NO3S and a molecular weight of 437.41 g/mol. Its IUPAC name is 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
PubChem CID89092766
Molecular FormulaC21H15F4NO3S
Molecular Weight437.41 g/mol
Exact Mass437.07
IUPAC Name2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccc(-c2csc(C=O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H15F4NO3S/c1-29-19-5-2-12(14-7-16(10-27)30-11-14)6-13(19)9-26-20(28)17-4-3-15(8-18(17)22)21(23,24)25/h2-8,10-11H,9H2,1H3,(H,26,28)
InChIKeyRZFWJWOAQXVKRU-UHFFFAOYSA-N
XLogP5.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 1245998
CID 1245998
CID 10387791
CID 10387791
CID 11305534
CID 11305534
CID 11327633
CID 11327633
CID 11487618
CID 11487618
CID 53318212
CID 53318212
CID 56929501
CID 56929501
CID 25023806
CID 25023806
CID 4883071
CID 4883071
CID 16193966
CID 16193966
CID 44389227
CID 44389227
CID 935118
CID 935118

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide (CID 89092766) is 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide is COc1ccc(-c2csc(C=O)c2)cc1CNC(=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is RZFWJWOAQXVKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4NO3S/c1-29-19-5-2-12(14-7-16(10-27)30-11-14)6-13(19)9-26-20(28)17-4-3-15(8-18(17)22)21(23,24)25/h2-8,10-11H,9H2,1H3,(H,26,28).
What are the key properties of 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide?
2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 437.41 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[[5-(5-formylthiophen-3-yl)-2-methoxyphenyl]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 89092766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).