2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid

C27H29F3N2O5 — CID 46701272

IUPAC2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid
SMILESCCCn1nc(Cc2ccc(C)cc2)cc1[C@@H](OC(=O)c1ccc(OC(C)(C)C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C27H29F3N2O5/c1-5-14-32-22(16-20(31-32)15-18-8-6-17(2)7-9-18)23(27(28,29)30)36-24(33)19-10-12-21(13-11-19)37-26(3,4)25(34)35/h6-13,16,23H,5,14-15H2,1-4H3,(H,34,35)/t23-/m1/s1
InChIKeyRQWROWPGKRUETD-HSZRJFAPSA-N
MW518.53 g/mol
LogP5.89
Rot. Bonds10

About 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid

2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid (PubChem CID 46701272) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid
PubChem CID46701272
Molecular FormulaC27H29F3N2O5
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid
SMILESCCCn1nc(Cc2ccc(C)cc2)cc1[C@@H](OC(=O)c1ccc(OC(C)(C)C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C27H29F3N2O5/c1-5-14-32-22(16-20(31-32)15-18-8-6-17(2)7-9-18)23(27(28,29)30)36-24(33)19-10-12-21(13-11-19)37-26(3,4)25(34)35/h6-13,16,23H,5,14-15H2,1-4H3,(H,34,35)/t23-/m1/s1
InChIKeyRQWROWPGKRUETD-HSZRJFAPSA-N
XLogP5.89
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid (CID 46701272) is 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid is CCCn1nc(Cc2ccc(C)cc2)cc1[C@@H](OC(=O)c1ccc(OC(C)(C)C(=O)O)cc1)C(F)(F)F.
What is the InChIKey of 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid?
The InChIKey is RQWROWPGKRUETD-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29F3N2O5/c1-5-14-32-22(16-20(31-32)15-18-8-6-17(2)7-9-18)23(27(28,29)30)36-24(33)19-10-12-21(13-11-19)37-26(3,4)25(34)35/h6-13,16,23H,5,14-15H2,1-4H3,(H,34,35)/t23-/m1/s1.
What are the key properties of 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid?
2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid has a molecular weight of 518.53 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid is sourced from PubChem (CID 46701272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).