5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

C24H19ClF3NO6S — CID 68832704

IUPAC5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C24H19ClF3NO6S/c1-13(30)29(10-14-5-7-17(8-6-14)24(26,27)28)11-15-3-2-4-16(9-15)21-19(25)20(35-12-18(31)32)22(36-21)23(33)34/h2-9H,10-12H2,1H3,(H,31,32)(H,33,34)
InChIKeyMGHLFNXGTUUZCO-UHFFFAOYSA-N
MW541.93 g/mol
LogP5.80
Rot. Bonds9

About 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid

5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (PubChem CID 68832704) has the molecular formula C24H19ClF3NO6S and a molecular weight of 541.93 g/mol. Its IUPAC name is 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
PubChem CID68832704
Molecular FormulaC24H19ClF3NO6S
Molecular Weight541.93 g/mol
Exact Mass541.06
IUPAC Name5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid
SMILESCC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1
InChIInChI=1S/C24H19ClF3NO6S/c1-13(30)29(10-14-5-7-17(8-6-14)24(26,27)28)11-15-3-2-4-16(9-15)21-19(25)20(35-12-18(31)32)22(36-21)23(33)34/h2-9H,10-12H2,1H3,(H,31,32)(H,33,34)
InChIKeyMGHLFNXGTUUZCO-UHFFFAOYSA-N
XLogP5.80
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.93
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid (CID 68832704) is 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is CC(=O)N(Cc1ccc(C(F)(F)F)cc1)Cc1cccc(-c2sc(C(=O)O)c(OCC(=O)O)c2Cl)c1.
What is the InChIKey of 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
The InChIKey is MGHLFNXGTUUZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF3NO6S/c1-13(30)29(10-14-5-7-17(8-6-14)24(26,27)28)11-15-3-2-4-16(9-15)21-19(25)20(35-12-18(31)32)22(36-21)23(33)34/h2-9H,10-12H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid?
5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid has a molecular weight of 541.93 g/mol, XLogP of 5.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[acetyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]-3-(carboxymethoxy)-4-chlorothiophene-2-carboxylic acid is sourced from PubChem (CID 68832704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).