2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid

C28H25F3N2O5S — CID 91253598

IUPAC2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid
SMILESC=CCc1cccc(C(=O)Nc2scc(C3CCCN(C(=O)c4cc(F)c(F)c(OC)c4F)C3)c2C(=O)O)c1
InChIInChI=1S/C28H25F3N2O5S/c1-3-6-15-7-4-8-16(11-15)25(34)32-26-21(28(36)37)19(14-39-26)17-9-5-10-33(13-17)27(35)18-12-20(29)23(31)24(38-2)22(18)30/h3-4,7-8,11-12,14,17H,1,5-6,9-10,13H2,2H3,(H,32,34)(H,36,37)
InChIKeyYYGQDHNAYHMOLY-UHFFFAOYSA-N
MW558.58 g/mol
LogP5.87
Rot. Bonds8

About 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid

2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid (PubChem CID 91253598) has the molecular formula C28H25F3N2O5S and a molecular weight of 558.58 g/mol. Its IUPAC name is 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid
PubChem CID91253598
Molecular FormulaC28H25F3N2O5S
Molecular Weight558.58 g/mol
Exact Mass558.14
IUPAC Name2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid
SMILESC=CCc1cccc(C(=O)Nc2scc(C3CCCN(C(=O)c4cc(F)c(F)c(OC)c4F)C3)c2C(=O)O)c1
InChIInChI=1S/C28H25F3N2O5S/c1-3-6-15-7-4-8-16(11-15)25(34)32-26-21(28(36)37)19(14-39-26)17-9-5-10-33(13-17)27(35)18-12-20(29)23(31)24(38-2)22(18)30/h3-4,7-8,11-12,14,17H,1,5-6,9-10,13H2,2H3,(H,32,34)(H,36,37)
InChIKeyYYGQDHNAYHMOLY-UHFFFAOYSA-N
XLogP5.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.58
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid?
The IUPAC name of 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid (CID 91253598) is 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid?
The canonical SMILES for 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid is C=CCc1cccc(C(=O)Nc2scc(C3CCCN(C(=O)c4cc(F)c(F)c(OC)c4F)C3)c2C(=O)O)c1.
What is the InChIKey of 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid?
The InChIKey is YYGQDHNAYHMOLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N2O5S/c1-3-6-15-7-4-8-16(11-15)25(34)32-26-21(28(36)37)19(14-39-26)17-9-5-10-33(13-17)27(35)18-12-20(29)23(31)24(38-2)22(18)30/h3-4,7-8,11-12,14,17H,1,5-6,9-10,13H2,2H3,(H,32,34)(H,36,37).
What are the key properties of 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid?
2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid has a molecular weight of 558.58 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-prop-2-enylbenzoyl)amino]-4-[1-(2,4,5-trifluoro-3-methoxybenzoyl)piperidin-3-yl]thiophene-3-carboxylic acid is sourced from PubChem (CID 91253598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).