2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

C26H29ClF3N3O3 — CID 58906991

IUPAC2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H29ClF3N3O3/c1-5-12-33-20(14-22(31-33)18-7-9-19(10-8-18)26(28,29)30)16-32(4)15-17-6-11-23(21(27)13-17)36-25(2,3)24(34)35/h6-11,13-14H,5,12,15-16H2,1-4H3,(H,34,35)
InChIKeyIYXDJBPQHVWFDY-UHFFFAOYSA-N
MW523.98 g/mol
LogP6.51
Rot. Bonds10

About 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (PubChem CID 58906991) has the molecular formula C26H29ClF3N3O3 and a molecular weight of 523.98 g/mol. Its IUPAC name is 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
PubChem CID58906991
Molecular FormulaC26H29ClF3N3O3
Molecular Weight523.98 g/mol
Exact Mass523.18
IUPAC Name2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid
SMILESCCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H29ClF3N3O3/c1-5-12-33-20(14-22(31-33)18-7-9-19(10-8-18)26(28,29)30)16-32(4)15-17-6-11-23(21(27)13-17)36-25(2,3)24(34)35/h6-11,13-14H,5,12,15-16H2,1-4H3,(H,34,35)
InChIKeyIYXDJBPQHVWFDY-UHFFFAOYSA-N
XLogP6.51
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.98
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid (CID 58906991) is 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is CCCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CN(C)Cc1ccc(OC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is IYXDJBPQHVWFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF3N3O3/c1-5-12-33-20(14-22(31-33)18-7-9-19(10-8-18)26(28,29)30)16-32(4)15-17-6-11-23(21(27)13-17)36-25(2,3)24(34)35/h6-11,13-14H,5,12,15-16H2,1-4H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 523.98 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[methyl-[[1-propyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]methyl]amino]methyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 58906991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).