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

C28H30F3N3O4 — CID 67489661

IUPACmethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
InChIInChI=1S/C28H30F3N3O4/c1-37-26(35)15-16-32-27(36)22-9-7-19(8-10-22)18-34-25(21-5-3-2-4-6-21)17-24(33-34)20-11-13-23(14-12-20)38-28(29,30)31/h7-14,17,21H,2-6,15-16,18H2,1H3,(H,32,36)
InChIKeyQQXYWAOLQHJKTK-UHFFFAOYSA-N
MW529.56 g/mol
LogP5.84
Rot. Bonds9

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

methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate (PubChem CID 67489661) has the molecular formula C28H30F3N3O4 and a molecular weight of 529.56 g/mol. Its IUPAC name is methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
PubChem CID67489661
Molecular FormulaC28H30F3N3O4
Molecular Weight529.56 g/mol
Exact Mass529.22
IUPAC Namemethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1
InChIInChI=1S/C28H30F3N3O4/c1-37-26(35)15-16-32-27(36)22-9-7-19(8-10-22)18-34-25(21-5-3-2-4-6-21)17-24(33-34)20-11-13-23(14-12-20)38-28(29,30)31/h7-14,17,21H,2-6,15-16,18H2,1H3,(H,32,36)
InChIKeyQQXYWAOLQHJKTK-UHFFFAOYSA-N
XLogP5.84
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.56
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 10370142
3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-methylpropanoic acid
CID 10369685
3-[[4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10369245
methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 142930114
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
methyl 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoate
CID 67335595
4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 11757679
N-[2-(3,5-dicyclopropylpyrazol-1-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 121139344
2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
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
4-[[4-[(3-methoxy-3-oxopropyl)carbamoyl]phenyl]methyl-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]piperidine-1-carboxylic acid
CID 22502136

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
The IUPAC name of methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate (CID 67489661) is methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
The canonical SMILES for methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate is COC(=O)CCNC(=O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2C2CCCCC2)cc1.
What is the InChIKey of methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
The InChIKey is QQXYWAOLQHJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4/c1-37-26(35)15-16-32-27(36)22-9-7-19(8-10-22)18-34-25(21-5-3-2-4-6-21)17-24(33-34)20-11-13-23(14-12-20)38-28(29,30)31/h7-14,17,21H,2-6,15-16,18H2,1H3,(H,32,36).
What are the key properties of methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate?
methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate has a molecular weight of 529.56 g/mol, XLogP of 5.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate is sourced from PubChem (CID 67489661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).