2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

C27H30F3N3O3 — CID 58071836

IUPAC2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3C)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-5-6-23-22(14-24(34)35)25(16(2)3)33(32-23)15-18-7-10-20(11-8-18)31-26(36)21-12-9-19(13-17(21)4)27(28,29)30/h7-13,16H,5-6,14-15H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyPATBJKGYAIQASN-UHFFFAOYSA-N
MW501.55 g/mol
LogP6.21
Rot. Bonds9

About 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid

2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (PubChem CID 58071836) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
PubChem CID58071836
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC Name2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid
SMILESCCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3C)cc2)c(C(C)C)c1CC(=O)O
InChIInChI=1S/C27H30F3N3O3/c1-5-6-23-22(14-24(34)35)25(16(2)3)33(32-23)15-18-7-10-20(11-8-18)31-26(36)21-12-9-19(13-17(21)4)27(28,29)30/h7-13,16H,5-6,14-15H2,1-4H3,(H,31,36)(H,34,35)
InChIKeyPATBJKGYAIQASN-UHFFFAOYSA-N
XLogP6.21
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.55
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid (CID 58071836) is 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is CCCc1nn(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3C)cc2)c(C(C)C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
The InChIKey is PATBJKGYAIQASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-5-6-23-22(14-24(34)35)25(16(2)3)33(32-23)15-18-7-10-20(11-8-18)31-26(36)21-12-9-19(13-17(21)4)27(28,29)30/h7-13,16H,5-6,14-15H2,1-4H3,(H,31,36)(H,34,35).
What are the key properties of 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid?
2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid has a molecular weight of 501.55 g/mol, XLogP of 6.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[[2-methyl-4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]-5-propan-2-yl-3-propylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).