3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C28H21F6N3O6 — CID 10348747

IUPAC3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F6N3O6/c29-27(30,31)42-20-9-5-17(6-10-20)22-13-23(18-7-11-21(12-8-18)43-28(32,33)34)37(36-22)15-16-1-3-19(4-2-16)25(39)35-14-24(38)26(40)41/h1-13,24,38H,14-15H2,(H,35,39)(H,40,41)
InChIKeyLSMBRSOOXSLDGE-UHFFFAOYSA-N
MW609.48 g/mol
LogP5.24
Rot. Bonds10

About 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 10348747) has the molecular formula C28H21F6N3O6 and a molecular weight of 609.48 g/mol. Its IUPAC name is 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID10348747
Molecular FormulaC28H21F6N3O6
Molecular Weight609.48 g/mol
Exact Mass609.13
IUPAC Name3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESO=C(NCC(O)C(=O)O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C28H21F6N3O6/c29-27(30,31)42-20-9-5-17(6-10-20)22-13-23(18-7-11-21(12-8-18)43-28(32,33)34)37(36-22)15-16-1-3-19(4-2-16)25(39)35-14-24(38)26(40)41/h1-13,24,38H,14-15H2,(H,35,39)(H,40,41)
InChIKeyLSMBRSOOXSLDGE-UHFFFAOYSA-N
XLogP5.24
TPSA122.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.48
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]acetic acid
CID 10076914
3-[[4-[[5-(4-tert-butylcyclohexyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 10099883
3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 162550050
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
N-[(2Z)-2-amino-2-[(methylideneamino)hydrazinylidene]ethyl]-4-[[3-(3,5-dichlorophenyl)-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzamide
CID 87419813
3-[[4-[[3-[1-(4-chlorophenyl)ethyl]-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoic acid
CID 10076778
methyl 3-[[4-[[5-heptan-2-yl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 142930114
methyl 4-[[3-cyclohexyl-5-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoate
CID 67335595
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624
[1-[(3,4-dichlorophenyl)methyl]-3-phenylpyrazol-5-yl] 4-(trifluoromethoxy)benzoate
CID 22769254
methyl 3-[[4-[[5-cyclohexyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]propanoate
CID 67489661

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 10348747) is 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is O=C(NCC(O)C(=O)O)c1ccc(Cn2nc(-c3ccc(OC(F)(F)F)cc3)cc2-c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is LSMBRSOOXSLDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F6N3O6/c29-27(30,31)42-20-9-5-17(6-10-20)22-13-23(18-7-11-21(12-8-18)43-28(32,33)34)37(36-22)15-16-1-3-19(4-2-16)25(39)35-14-24(38)26(40)41/h1-13,24,38H,14-15H2,(H,35,39)(H,40,41).
What are the key properties of 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 609.48 g/mol, XLogP of 5.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 10348747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).