methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate

C28H20F7N3O3 — CID 86592794

IUPACmethyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C28H20F7N3O3/c1-41-26(40)23(14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)27(30,31)32)37-25(39)22-15-36-38(24(22)28(33,34)35)21-12-10-20(29)11-13-21/h2-13,15,23H,14H2,1H3,(H,37,39)
InChIKeyLQWGEKYSFBSADO-UHFFFAOYSA-N
MW579.47 g/mol
LogP6.23
Rot. Bonds7

About methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate

methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (PubChem CID 86592794) has the molecular formula C28H20F7N3O3 and a molecular weight of 579.47 g/mol. Its IUPAC name is methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
PubChem CID86592794
Molecular FormulaC28H20F7N3O3
Molecular Weight579.47 g/mol
Exact Mass579.14
IUPAC Namemethyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F
InChIInChI=1S/C28H20F7N3O3/c1-41-26(40)23(14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)27(30,31)32)37-25(39)22-15-36-38(24(22)28(33,34)35)21-12-10-20(29)11-13-21/h2-13,15,23H,14H2,1H3,(H,37,39)
InChIKeyLQWGEKYSFBSADO-UHFFFAOYSA-N
XLogP6.23
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.47
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate with MolForge

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Related Compounds

(2S)-2-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58718049
(2S)-2-[[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 58717776
methyl 3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 59852555
N-(4-methoxybutan-2-yl)-1-(4-methylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 71685118
methyl (2S)-3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-hydroxy-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 58717761
N-[2-(4-chlorophenyl)ethyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31810667
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
methyl (2S)-2-(pyrazine-2-carbonylamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 146266907
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 87446352
N-benzyl-1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 31687955
methyl 3-[4-(3-chloro-4-fluorophenyl)phenyl]-2-[[2-(methanesulfonamido)-5-[4-(trifluoromethyl)phenyl]benzoyl]amino]propanoate
CID 72959886
methyl (2S)-3-[4-(4-fluorophenyl)phenyl]-2-[(3-hydroxynaphthalene-2-carbonyl)amino]propanoate
CID 69207172

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The IUPAC name of methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate (CID 86592794) is methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The canonical SMILES for methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is COC(=O)C(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)NC(=O)c1cnn(-c2ccc(F)cc2)c1C(F)(F)F.
What is the InChIKey of methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
The InChIKey is LQWGEKYSFBSADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20F7N3O3/c1-41-26(40)23(14-16-2-4-17(5-3-16)18-6-8-19(9-7-18)27(30,31)32)37-25(39)22-15-36-38(24(22)28(33,34)35)21-12-10-20(29)11-13-21/h2-13,15,23H,14H2,1H3,(H,37,39).
What are the key properties of methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate?
methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate has a molecular weight of 579.47 g/mol, XLogP of 6.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-[4-[4-(trifluoromethyl)phenyl]phenyl]propanoate is sourced from PubChem (CID 86592794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).