3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid

C24H25F3N2O3 — CID 10049218

IUPAC3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
SMILESCc1cc(OC[C@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIInChI=1S/C24H25F3N2O3/c1-15-12-21(10-4-18(15)5-11-23(30)31)32-14-16(2)22-13-29(28-17(22)3)20-8-6-19(7-9-20)24(25,26)27/h4,6-10,12-13,16H,5,11,14H2,1-3H3,(H,30,31)/t16-/m0/s1
InChIKeyBNUZDTRDDLQYKL-INIZCTEOSA-N
MW446.47 g/mol
LogP5.71
Rot. Bonds8

About 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid

3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid (PubChem CID 10049218) has the molecular formula C24H25F3N2O3 and a molecular weight of 446.47 g/mol. Its IUPAC name is 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
PubChem CID10049218
Molecular FormulaC24H25F3N2O3
Molecular Weight446.47 g/mol
Exact Mass446.18
IUPAC Name3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid
SMILESCc1cc(OC[C@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O
InChIInChI=1S/C24H25F3N2O3/c1-15-12-21(10-4-18(15)5-11-23(30)31)32-14-16(2)22-13-29(28-17(22)3)20-8-6-19(7-9-20)24(25,26)27/h4,6-10,12-13,16H,5,11,14H2,1-3H3,(H,30,31)/t16-/m0/s1
InChIKeyBNUZDTRDDLQYKL-INIZCTEOSA-N
XLogP5.71
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid (CID 10049218) is 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid is Cc1cc(OC[C@H](C)c2cn(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?
The InChIKey is BNUZDTRDDLQYKL-INIZCTEOSA-N. The full InChI is InChI=1S/C24H25F3N2O3/c1-15-12-21(10-4-18(15)5-11-23(30)31)32-14-16(2)22-13-29(28-17(22)3)20-8-6-19(7-9-20)24(25,26)27/h4,6-10,12-13,16H,5,11,14H2,1-3H3,(H,30,31)/t16-/m0/s1.
What are the key properties of 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid?
3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid has a molecular weight of 446.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[(2R)-2-[3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10049218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).