2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid

C26H27ClF3N3O3 — CID 140516773

IUPAC2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(C)NC(Cc1ccnn1-c1ccc(C(F)(F)F)cc1C)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H27ClF3N3O3/c1-15(2)32-21(17-6-9-23(20(27)13-17)36-25(4,5)24(34)35)14-19-10-11-31-33(19)22-8-7-18(12-16(22)3)26(28,29)30/h6-13,21,32H,1,14H2,2-5H3,(H,34,35)
InChIKeyUWPRUTJCOVOBPU-UHFFFAOYSA-N
MW521.97 g/mol
LogP6.50
Rot. Bonds9

About 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid

2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 140516773) has the molecular formula C26H27ClF3N3O3 and a molecular weight of 521.97 g/mol. Its IUPAC name is 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid
PubChem CID140516773
Molecular FormulaC26H27ClF3N3O3
Molecular Weight521.97 g/mol
Exact Mass521.17
IUPAC Name2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid
SMILESC=C(C)NC(Cc1ccnn1-c1ccc(C(F)(F)F)cc1C)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1
InChIInChI=1S/C26H27ClF3N3O3/c1-15(2)32-21(17-6-9-23(20(27)13-17)36-25(4,5)24(34)35)14-19-10-11-31-33(19)22-8-7-18(12-16(22)3)26(28,29)30/h6-13,21,32H,1,14H2,2-5H3,(H,34,35)
InChIKeyUWPRUTJCOVOBPU-UHFFFAOYSA-N
XLogP6.50
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.97
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid (CID 140516773) is 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid is C=C(C)NC(Cc1ccnn1-c1ccc(C(F)(F)F)cc1C)c1ccc(OC(C)(C)C(=O)O)c(Cl)c1.
What is the InChIKey of 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid?
The InChIKey is UWPRUTJCOVOBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N3O3/c1-15(2)32-21(17-6-9-23(20(27)13-17)36-25(4,5)24(34)35)14-19-10-11-31-33(19)22-8-7-18(12-16(22)3)26(28,29)30/h6-13,21,32H,1,14H2,2-5H3,(H,34,35).
What are the key properties of 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid?
2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 521.97 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[2-[2-[2-methyl-4-(trifluoromethyl)phenyl]pyrazol-3-yl]-1-(prop-1-en-2-ylamino)ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 140516773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).