2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C27H29F3N2O3S — CID 46235230

IUPAC2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2cccc(C(F)(F)F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H29F3N2O3S/c1-36-26-24(21-8-5-9-22(14-21)27(28,29)30)25(20-6-3-2-4-7-20)31-32(26)15-18-10-12-19(13-11-18)16-35-17-23(33)34/h2-9,14,18-19H,10-13,15-17H2,1H3,(H,33,34)
InChIKeyYGIWXQPWMAKJCN-UHFFFAOYSA-N
MW518.60 g/mol
LogP6.87
Rot. Bonds9

About 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46235230) has the molecular formula C27H29F3N2O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46235230
Molecular FormulaC27H29F3N2O3S
Molecular Weight518.60 g/mol
Exact Mass518.19
IUPAC Name2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESCSc1c(-c2cccc(C(F)(F)F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1
InChIInChI=1S/C27H29F3N2O3S/c1-36-26-24(21-8-5-9-22(14-21)27(28,29)30)25(20-6-3-2-4-7-20)31-32(26)15-18-10-12-19(13-11-18)16-35-17-23(33)34/h2-9,14,18-19H,10-13,15-17H2,1H3,(H,33,34)
InChIKeyYGIWXQPWMAKJCN-UHFFFAOYSA-N
XLogP6.87
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46235230) is 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is CSc1c(-c2cccc(C(F)(F)F)c2)c(-c2ccccc2)nn1CC1CCC(COCC(=O)O)CC1.
What is the InChIKey of 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is YGIWXQPWMAKJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O3S/c1-36-26-24(21-8-5-9-22(14-21)27(28,29)30)25(20-6-3-2-4-7-20)31-32(26)15-18-10-12-19(13-11-18)16-35-17-23(33)34/h2-9,14,18-19H,10-13,15-17H2,1H3,(H,33,34).
What are the key properties of 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 518.60 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[5-methylsulfanyl-3-phenyl-4-[3-(trifluoromethyl)phenyl]pyrazol-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46235230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).