3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C37H30F3N3O5S — CID 66588047

IUPAC3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C37H30F3N3O5S/c38-37(39,40)28-9-5-6-24(19-28)22-42-35(46)27-14-16-41-33(20-27)31-21-30(48-29-10-2-1-3-11-29)12-13-32(31)43-36(47)26-8-4-7-25(18-26)23-49-17-15-34(44)45/h1-14,16,18-21H,15,17,22-23H2,(H,42,46)(H,43,47)(H,44,45)
InChIKeyUFDLZGLGKPFOBI-UHFFFAOYSA-N
MW685.72 g/mol
LogP8.45
Rot. Bonds13

About 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588047) has the molecular formula C37H30F3N3O5S and a molecular weight of 685.72 g/mol. Its IUPAC name is 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
PubChem CID66588047
Molecular FormulaC37H30F3N3O5S
Molecular Weight685.72 g/mol
Exact Mass685.19
IUPAC Name3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
SMILESO=C(O)CCSCc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C37H30F3N3O5S/c38-37(39,40)28-9-5-6-24(19-28)22-42-35(46)27-14-16-41-33(20-27)31-21-30(48-29-10-2-1-3-11-29)12-13-32(31)43-36(47)26-8-4-7-25(18-26)23-49-17-15-34(44)45/h1-14,16,18-21H,15,17,22-23H2,(H,42,46)(H,43,47)(H,44,45)
InChIKeyUFDLZGLGKPFOBI-UHFFFAOYSA-N
XLogP8.45
TPSA117.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.72
LogP ≤ 58.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
N-[(3-methoxyphenyl)methyl]-2-[3-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527388
N-[(3-methoxyphenyl)methyl]-2-[4-[(2-phenoxyethylamino)methyl]phenyl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 44527390
2-[[2-[6-[4-[4-[[3-(Trifluoromethoxy)benzoyl]amino]cyclohexyl]oxyphenoxy]pyridin-3-yl]acetyl]amino]benzoic acid
CID 20602231
2-[[2-[6-[4-[4-[[3-(Trifluoromethyl)benzoyl]amino]cyclohexyl]oxyphenoxy]pyridin-3-yl]acetyl]amino]benzoic acid
CID 20602232
2-[[2-[6-[4-[[4-(Trifluoromethyl)phenyl]methylsulfanyl]phenoxy]pyridin-3-yl]acetyl]amino]benzoic acid
CID 20602329
(2S)-2-[[3-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 25225788
(2S)-2-[[4-[[3-[3-benzyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 25226504
N-(5-hydroxy-2-adamantyl)-3-[5-(trifluoromethyl)pyridin-2-yl]oxybenzamide
CID 46213371
(2R)-3-benzylsulfanyl-2-[[(E)-3-[4-(pyridin-4-ylmethoxy)phenyl]-2-[[4-(trifluoromethyl)benzoyl]amino]prop-2-enoyl]amino]propanoic acid
CID 60051259
tert-butyl 3-(3-((2-(4-((3-(trifluoromethyl)benzyl)carbamoyl)pyridin-2-yl)-4-(tetrahydro-2H-pyran-4-yloxy)phenyl)carbamoyl)benzylthio)propanoate
CID 66586781

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588047) is 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(Oc3ccccc3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
The InChIKey is UFDLZGLGKPFOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30F3N3O5S/c38-37(39,40)28-9-5-6-24(19-28)22-42-35(46)27-14-16-41-33(20-27)31-21-30(48-29-10-2-1-3-11-29)12-13-32(31)43-36(47)26-8-4-7-25(18-26)23-49-17-15-34(44)45/h1-14,16,18-21H,15,17,22-23H2,(H,42,46)(H,43,47)(H,44,45).
What are the key properties of 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?
3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 685.72 g/mol, XLogP of 8.45, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[[4-phenoxy-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).