3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid

C27H28F3N3O4 — CID 10436554

IUPAC3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1
InChIInChI=1S/C27H28F3N3O4/c28-27(29,30)37-23-12-10-19(11-13-23)24-17-21(32-33(24)22-4-2-1-3-5-22)16-18-6-8-20(9-7-18)26(36)31-15-14-25(34)35/h6-13,17,22H,1-5,14-16H2,(H,31,36)(H,34,35)
InChIKeyXTOYWZSVBXBXSR-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.75
Rot. Bonds9

About 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid

3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid (PubChem CID 10436554) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid
PubChem CID10436554
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1
InChIInChI=1S/C27H28F3N3O4/c28-27(29,30)37-23-12-10-19(11-13-23)24-17-21(32-33(24)22-4-2-1-3-5-22)16-18-6-8-20(9-7-18)26(36)31-15-14-25(34)35/h6-13,17,22H,1-5,14-16H2,(H,31,36)(H,34,35)
InChIKeyXTOYWZSVBXBXSR-UHFFFAOYSA-N
XLogP5.75
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid (CID 10436554) is 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(Cc2cc(-c3ccc(OC(F)(F)F)cc3)n(C3CCCCC3)n2)cc1.
What is the InChIKey of 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid?
The InChIKey is XTOYWZSVBXBXSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c28-27(29,30)37-23-12-10-19(11-13-23)24-17-21(32-33(24)22-4-2-1-3-5-22)16-18-6-8-20(9-7-18)26(36)31-15-14-25(34)35/h6-13,17,22H,1-5,14-16H2,(H,31,36)(H,34,35).
What are the key properties of 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid?
3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid has a molecular weight of 515.53 g/mol, XLogP of 5.75, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[1-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]methyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10436554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).