3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid

C30H30F3N3O3S — CID 67527802

IUPAC3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2SC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O3S/c1-19(2)25-17-35-36(26-9-4-5-10-28(26)40-30(31,32)33)27(25)18-39-24-12-11-23(20(3)13-24)16-34-15-21-7-6-8-22(14-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38)
InChIKeyUXXIJGCEOIDXIW-UHFFFAOYSA-N
MW569.65 g/mol
LogP7.48
Rot. Bonds11

About 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid

3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (PubChem CID 67527802) has the molecular formula C30H30F3N3O3S and a molecular weight of 569.65 g/mol. Its IUPAC name is 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
PubChem CID67527802
Molecular FormulaC30H30F3N3O3S
Molecular Weight569.65 g/mol
Exact Mass569.20
IUPAC Name3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid
SMILESCc1cc(OCc2c(C(C)C)cnn2-c2ccccc2SC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1
InChIInChI=1S/C30H30F3N3O3S/c1-19(2)25-17-35-36(26-9-4-5-10-28(26)40-30(31,32)33)27(25)18-39-24-12-11-23(20(3)13-24)16-34-15-21-7-6-8-22(14-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38)
InChIKeyUXXIJGCEOIDXIW-UHFFFAOYSA-N
XLogP7.48
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.65
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid (CID 67527802) is 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is Cc1cc(OCc2c(C(C)C)cnn2-c2ccccc2SC(F)(F)F)ccc1CNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
The InChIKey is UXXIJGCEOIDXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O3S/c1-19(2)25-17-35-36(26-9-4-5-10-28(26)40-30(31,32)33)27(25)18-39-24-12-11-23(20(3)13-24)16-34-15-21-7-6-8-22(14-21)29(37)38/h4-14,17,19,34H,15-16,18H2,1-3H3,(H,37,38).
What are the key properties of 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid?
3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid has a molecular weight of 569.65 g/mol, XLogP of 7.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-methyl-4-[[4-propan-2-yl-1-[2-(trifluoromethylsulfanyl)phenyl]pyrazol-5-yl]methoxy]phenyl]methylamino]methyl]benzoic acid is sourced from PubChem (CID 67527802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).