methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid

C57H62F6N6O8 — CID 87417702

IUPACmethyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H32F3N3O4.C28H30F3N3O4/c1-3-4-5-6-7-25(39-24-14-10-21(11-15-24)28(37)33-17-16-26(36)38-2)22-18-34-27(35-19-22)20-8-12-23(13-9-20)29(30,31)32;1-2-3-4-5-6-24(38-23-13-9-20(10-14-23)27(37)32-16-15-25(35)36)21-17-33-26(34-18-21)19-7-11-22(12-8-19)28(29,30)31/h8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37);7-14,17-18,24H,2-6,15-16H2,1H3,(H,32,37)(H,35,36)
InChIKeyZPAKYRTXNRWEHA-UHFFFAOYSA-N
MW1073.14 g/mol
LogP13.00
Rot. Bonds26

About methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid

methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid (PubChem CID 87417702) has the molecular formula C57H62F6N6O8 and a molecular weight of 1073.14 g/mol. Its IUPAC name is methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid
PubChem CID87417702
Molecular FormulaC57H62F6N6O8
Molecular Weight1073.14 g/mol
Exact Mass1072.45
IUPAC Namemethyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H32F3N3O4.C28H30F3N3O4/c1-3-4-5-6-7-25(39-24-14-10-21(11-15-24)28(37)33-17-16-26(36)38-2)22-18-34-27(35-19-22)20-8-12-23(13-9-20)29(30,31)32;1-2-3-4-5-6-24(38-23-13-9-20(10-14-23)27(37)32-16-15-25(35)36)21-17-33-26(34-18-21)19-7-11-22(12-8-19)28(29,30)31/h8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37);7-14,17-18,24H,2-6,15-16H2,1H3,(H,32,37)(H,35,36)
InChIKeyZPAKYRTXNRWEHA-UHFFFAOYSA-N
XLogP13.00
TPSA191.82 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001073.14
LogP ≤ 513.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
The IUPAC name of methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid (CID 87417702) is methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid is CCCCCCC(Oc1ccc(C(=O)NCCC(=O)O)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.CCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
The InChIKey is ZPAKYRTXNRWEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4.C28H30F3N3O4/c1-3-4-5-6-7-25(39-24-14-10-21(11-15-24)28(37)33-17-16-26(36)38-2)22-18-34-27(35-19-22)20-8-12-23(13-9-20)29(30,31)32;1-2-3-4-5-6-24(38-23-13-9-20(10-14-23)27(37)32-16-15-25(35)36)21-17-33-26(34-18-21)19-7-11-22(12-8-19)28(29,30)31/h8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37);7-14,17-18,24H,2-6,15-16H2,1H3,(H,32,37)(H,35,36).
What are the key properties of methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid?
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid has a molecular weight of 1073.14 g/mol, XLogP of 13.00, 26 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate;3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 87417702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).