tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium

C48H39F9N6O9Sm — CID 139213299

IUPACtris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C16H13F3N2O3.Sm/c3*1-2-20-14(22)12-7-10(8-13(21-12)15(23)24)9-3-5-11(6-4-9)16(17,18)19;/h3*3-8H,2H2,1H3,(H,20,22)(H,23,24);
InChIKeyMMAAPXZSFWSAMO-UHFFFAOYSA-N
MW1165.21 g/mol
LogP9.65
Rot. Bonds12

About tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium

tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium (PubChem CID 139213299) has the molecular formula C48H39F9N6O9Sm and a molecular weight of 1165.21 g/mol. Its IUPAC name is tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium.

Molecular Properties

Compound Nametris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
PubChem CID139213299
Molecular FormulaC48H39F9N6O9Sm
Molecular Weight1165.21 g/mol
Exact Mass1166.18
IUPAC Nametris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium
SMILESCCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.[Sm]
InChIInChI=1S/3C16H13F3N2O3.Sm/c3*1-2-20-14(22)12-7-10(8-13(21-12)15(23)24)9-3-5-11(6-4-9)16(17,18)19;/h3*3-8H,2H2,1H3,(H,20,22)(H,23,24);
InChIKeyMMAAPXZSFWSAMO-UHFFFAOYSA-N
XLogP9.65
TPSA237.87 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.21
LogP ≤ 59.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

6-[2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]acetyl]-7,8-dihydro-5H-1,6-naphthyridine-2-carboxylic acid
CID 176734391
6-(Ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid
CID 139213284
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);europium
CID 139213314
Tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);terbium
CID 139213329
Dysprosium;tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid)
CID 139213344
4-{3-Fluoro-3-[2-methyl-6-(3-trifluoromethyl-benzylcarbamoyl)-pyridin-4-yl]-propyl}-benzoic acid
CID 11496553
4-[3,3-Difluoro-3-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]propyl]benzoic acid
CID 11591282
(2S)-3-(4-phenylphenyl)-2-[[6-[4-(trifluoromethyl)phenyl]pyridine-2-carbonyl]amino]propanoic acid
CID 58718082
4-[3-[2-[(3,4-Difluorophenyl)methylcarbamoyl]-6-methylpyridin-4-yl]-3,3-difluoropropyl]benzoic acid
CID 69242798
4-[4,4-Difluoro-4-[2-methyl-6-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]pyridin-4-yl]butyl]benzoic acid
CID 69243026
5-[3,3-Difluoro-3-[2-[(3-fluorophenyl)methylcarbamoyl]-6-methylpyridin-4-yl]propyl]pyridine-2-carboxylic acid
CID 69243400
4-[3,3-Difluoro-3-[2-methyl-6-(pyridin-4-ylmethylcarbamoyl)pyridin-4-yl]propyl]benzoic acid
CID 69243633

Frequently Asked Questions

What is the IUPAC name of tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium?
The IUPAC name of tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium (CID 139213299) is tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium.
What is the SMILES notation for tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium?
The canonical SMILES for tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium is CCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.CCNC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C(=O)O)n1.[Sm].
What is the InChIKey of tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium?
The InChIKey is MMAAPXZSFWSAMO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H13F3N2O3.Sm/c3*1-2-20-14(22)12-7-10(8-13(21-12)15(23)24)9-3-5-11(6-4-9)16(17,18)19;/h3*3-8H,2H2,1H3,(H,20,22)(H,23,24);.
What are the key properties of tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium?
tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium has a molecular weight of 1165.21 g/mol, XLogP of 9.65, 12 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(6-(ethylcarbamoyl)-4-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid);samarium is sourced from PubChem (CID 139213299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).