methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate

C29H34F3N3O4 — CID 142930114

IUPACmethyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
SMILESCCCCCC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccc(C(=O)NCCC(=O)OC)cc1
InChIInChI=1S/C29H34F3N3O4/c1-4-5-6-7-20(2)26-18-25(22-12-14-24(15-13-22)39-29(30,31)32)34-35(26)19-21-8-10-23(11-9-21)28(37)33-17-16-27(36)38-3/h8-15,18,20H,4-7,16-17,19H2,1-3H3,(H,33,37)
InChIKeyOXHOJEHQEGUUBS-UHFFFAOYSA-N
MW545.60 g/mol
LogP6.47
Rot. Bonds13

About methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate

methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate (PubChem CID 142930114) has the molecular formula C29H34F3N3O4 and a molecular weight of 545.60 g/mol. Its IUPAC name is methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
PubChem CID142930114
Molecular FormulaC29H34F3N3O4
Molecular Weight545.60 g/mol
Exact Mass545.25
IUPAC Namemethyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
SMILESCCCCCC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccc(C(=O)NCCC(=O)OC)cc1
InChIInChI=1S/C29H34F3N3O4/c1-4-5-6-7-20(2)26-18-25(22-12-14-24(15-13-22)39-29(30,31)32)34-35(26)19-21-8-10-23(11-9-21)28(37)33-17-16-27(36)38-3/h8-15,18,20H,4-7,16-17,19H2,1-3H3,(H,33,37)
InChIKeyOXHOJEHQEGUUBS-UHFFFAOYSA-N
XLogP6.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.60
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 67489661
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 10370142
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10348747
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
3-[[4-[[(2S)-1-[4-[4-(trifluoromethoxy)phenyl]phenyl]heptan-2-yl]amino]benzoyl]amino]propanoic acid
CID 146224297
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
CID 10369685
methyl 3-[[4-[(1R)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]heptyl]benzoyl]amino]propanoate
CID 67343212
methyl 3-[[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]hexyl]benzoyl]amino]propanoate
CID 67153601
methyl 3-[[4-[2-(4-chlorophenyl)-1-[[4-(trifluoromethoxy)phenyl]methoxy]hexan-3-yl]benzoyl]amino]propanoate
CID 67490680
methyl 3-[[4-(4-butylphenyl)benzoyl]amino]propanoate
CID 144633275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate (CID 142930114) is methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate is CCCCCC(C)c1cc(-c2ccc(OC(F)(F)F)cc2)nn1Cc1ccc(C(=O)NCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
The InChIKey is OXHOJEHQEGUUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O4/c1-4-5-6-7-20(2)26-18-25(22-12-14-24(15-13-22)39-29(30,31)32)34-35(26)19-21-8-10-23(11-9-21)28(37)33-17-16-27(36)38-3/h8-15,18,20H,4-7,16-17,19H2,1-3H3,(H,33,37).
What are the key properties of methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate has a molecular weight of 545.60 g/mol, XLogP of 6.47, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 142930114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).