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CGLDVOVXKDYJIF-UHFFFAOYSA-N

C25H21F3N2O3S — CID 138607037

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(C(F)(F)F)c3s2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-33-19-11-7-16(8-12-19)13-14-30(15-17-5-9-18(10-6-17)23(31)32)24-29-21-4-2-3-20(22(21)34-24)25(26,27)28/h2-12H,13-15H2,1H3,(H,31,32)
InChIKeyCGLDVOVXKDYJIF-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.27
Rot. Bonds8

About CGLDVOVXKDYJIF-UHFFFAOYSA-N

CGLDVOVXKDYJIF-UHFFFAOYSA-N (PubChem CID 138607037) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound NameCGLDVOVXKDYJIF-UHFFFAOYSA-N
PubChem CID138607037
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid
SMILESCOc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(C(F)(F)F)c3s2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-33-19-11-7-16(8-12-19)13-14-30(15-17-5-9-18(10-6-17)23(31)32)24-29-21-4-2-3-20(22(21)34-24)25(26,27)28/h2-12H,13-15H2,1H3,(H,31,32)
InChIKeyCGLDVOVXKDYJIF-UHFFFAOYSA-N
XLogP6.27
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of CGLDVOVXKDYJIF-UHFFFAOYSA-N?
The IUPAC name of CGLDVOVXKDYJIF-UHFFFAOYSA-N (CID 138607037) is 4-[[2-(4-methoxyphenyl)ethyl-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for CGLDVOVXKDYJIF-UHFFFAOYSA-N?
The canonical SMILES for CGLDVOVXKDYJIF-UHFFFAOYSA-N is COc1ccc(CCN(Cc2ccc(C(=O)O)cc2)c2nc3cccc(C(F)(F)F)c3s2)cc1.
What is the InChIKey of CGLDVOVXKDYJIF-UHFFFAOYSA-N?
The InChIKey is CGLDVOVXKDYJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-33-19-11-7-16(8-12-19)13-14-30(15-17-5-9-18(10-6-17)23(31)32)24-29-21-4-2-3-20(22(21)34-24)25(26,27)28/h2-12H,13-15H2,1H3,(H,31,32).
What are the key properties of CGLDVOVXKDYJIF-UHFFFAOYSA-N?
CGLDVOVXKDYJIF-UHFFFAOYSA-N has a molecular weight of 486.52 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CGLDVOVXKDYJIF-UHFFFAOYSA-N is sourced from PubChem (CID 138607037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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