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

C27H29F3N2O4S — CID 46701474

IUPAC2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
SMILESCCCn1nc(Cc2ccc(C)cc2)cc1[C@@H](OC(=O)c1ccc(SC(C)(C)C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C27H29F3N2O4S/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
InChIKeyNZNKRTLOTAKKGF-HSZRJFAPSA-N
MW534.60 g/mol
LogP6.61
Rot. Bonds10

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

2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid (PubChem CID 46701474) has the molecular formula C27H29F3N2O4S and a molecular weight of 534.60 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]carbonylphenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
PubChem CID46701474
Molecular FormulaC27H29F3N2O4S
Molecular Weight534.60 g/mol
Exact Mass534.18
IUPAC Name2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
SMILESCCCn1nc(Cc2ccc(C)cc2)cc1[C@@H](OC(=O)c1ccc(SC(C)(C)C(=O)O)cc1)C(F)(F)F
InChIInChI=1S/C27H29F3N2O4S/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
InChIKeyNZNKRTLOTAKKGF-HSZRJFAPSA-N
XLogP6.61
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenoxy]propanoic acid
CID 46701272
2-methyl-2-[4-[(1S)-2,2,2-trifluoro-1-[1-[(4-methylphenyl)methyl]-5-oxo-4-propyl-1,2,4-triazol-3-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid
CID 46701071
2-[4-[(2S)-3-[1-[(4-tert-butylphenyl)methyl]triazol-4-yl]-1,1,1-trifluoropropan-2-yl]oxycarbonylphenyl]sulfanyl-2-methylpropanoic acid
CID 67549081
2-methyl-2-[4-[(1-methyl-3-phenylpyrazol-5-yl)methoxycarbonyl]phenyl]sulfanylpropanoic acid
CID 46701798
2-[4-[5-[(4-ethylphenyl)carbamoyl]-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983395
2-[4-[4-[(4-acetylphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983536
2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
CID 59983437
1-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]ethyl 4-(1-methoxy-2-methyl-1-oxopropan-2-yl)sulfanylbenzoate
CID 67548225
2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 46701538
[1-(4-methylphenyl)-1-oxopropan-2-yl] 6-oxo-1-propylpyridazine-3-carboxylate
CID 18080825
2-[4-[4-[(2,4-dimethylphenyl)carbamoyl]-1-(2-ethoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
CID 59983246
ethyl 2-(2-ethoxyethyl)-5-[4-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanylphenyl]-1,2,4-triazole-3-carboxylate
CID 59983488

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]carbonylphenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid (CID 46701474) is 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic 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]carbonylphenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid is CCCn1nc(Cc2ccc(C)cc2)cc1[C@@H](OC(=O)c1ccc(SC(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]carbonylphenyl]sulfanylpropanoic acid?
The InChIKey is NZNKRTLOTAKKGF-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H29F3N2O4S/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]carbonylphenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[(1R)-2,2,2-trifluoro-1-[3-[(4-methylphenyl)methyl]-1-propylpyrazol-5-yl]ethoxy]carbonylphenyl]sulfanylpropanoic acid has a molecular weight of 534.60 g/mol, XLogP of 6.61, 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]carbonylphenyl]sulfanylpropanoic acid is sourced from PubChem (CID 46701474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).