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

C29H32F3N3O4 — CID 67341106

IUPACmethyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H32F3N3O4/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/h8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37)
InChIKeyQBBSLCPMJQGEBW-UHFFFAOYSA-N
MW543.59 g/mol
LogP6.55
Rot. Bonds13

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

methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate (PubChem CID 67341106) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
PubChem CID67341106
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Namemethyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate
SMILESCCCCCCC(Oc1ccc(C(=O)NCCC(=O)OC)cc1)c1cnc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C29H32F3N3O4/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/h8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37)
InChIKeyQBBSLCPMJQGEBW-UHFFFAOYSA-N
XLogP6.55
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoate
CID 67153457
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
3-[[4-[1-[4-[4-(2-fluoropropan-2-yl)phenyl]phenoxy]heptyl]benzoyl]amino]propanoic acid
CID 143156979
4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]heptoxy]benzoic acid
CID 67375362
methyl 3-[[4-[3-methyl-1-[4-[5-(trifluoromethyl)-2-pyridinyl]phenoxy]butyl]benzoyl]amino]propanoate
CID 67153519
methyl 3-[[4-[1-[4-(4-tert-butylphenyl)phenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoate
CID 67153609
3-[[4-[1-[6-(4-methoxyphenyl)-3-pyridinyl]hexoxy]benzoyl]amino]propanoic acid
CID 11698600
4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzamide
CID 141128251
3-[[4-[1-(4-pentoxyphenoxy)heptyl]benzoyl]amino]propanoic acid
CID 59518046
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate (CID 67341106) is methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate is 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?
The InChIKey is QBBSLCPMJQGEBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4/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/h8-15,18-19,25H,3-7,16-17H2,1-2H3,(H,33,37).
What are the key properties of methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate?
methyl 3-[[4-[1-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]heptoxy]benzoyl]amino]propanoate has a molecular weight of 543.59 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 67341106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).