2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid

C27H29F3N2O4 — CID 52911588

IUPAC2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
SMILESCc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H29F3N2O4/c1-16(2)32-21(15-22(31-32)18-6-9-20(10-7-18)27(28,29)30)11-12-23(33)19-8-13-24(17(3)14-19)36-26(4,5)25(34)35/h6-10,13-16H,11-12H2,1-5H3,(H,34,35)
InChIKeyPYZTWCRQIBGNTQ-UHFFFAOYSA-N
MW502.53 g/mol
LogP6.52
Rot. Bonds9

About 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid (PubChem CID 52911588) has the molecular formula C27H29F3N2O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
PubChem CID52911588
Molecular FormulaC27H29F3N2O4
Molecular Weight502.53 g/mol
Exact Mass502.21
IUPAC Name2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid
SMILESCc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C27H29F3N2O4/c1-16(2)32-21(15-22(31-32)18-6-9-20(10-7-18)27(28,29)30)11-12-23(33)19-8-13-24(17(3)14-19)36-26(4,5)25(34)35/h6-10,13-16H,11-12H2,1-5H3,(H,34,35)
InChIKeyPYZTWCRQIBGNTQ-UHFFFAOYSA-N
XLogP6.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid (CID 52911588) is 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid is Cc1cc(C(=O)CCc2cc(-c3ccc(C(F)(F)F)cc3)nn2C(C)C)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
The InChIKey is PYZTWCRQIBGNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N2O4/c1-16(2)32-21(15-22(31-32)18-6-9-20(10-7-18)27(28,29)30)11-12-23(33)19-8-13-24(17(3)14-19)36-26(4,5)25(34)35/h6-10,13-16H,11-12H2,1-5H3,(H,34,35).
What are the key properties of 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid has a molecular weight of 502.53 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[3-[1-propan-2-yl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]propanoyl]phenoxy]propanoic acid is sourced from PubChem (CID 52911588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).