2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid

C26H25F3N2O4 — CID 22452924

IUPAC2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
SMILESCC(C)OC1=C(NC(Cc2ccc(Oc3nc(C(F)(F)F)cc4ccccc34)cc2)C(=O)O)CC1
InChIInChI=1S/C26H25F3N2O4/c1-15(2)34-22-12-11-20(22)30-21(25(32)33)13-16-7-9-18(10-8-16)35-24-19-6-4-3-5-17(19)14-23(31-24)26(27,28)29/h3-10,14-15,21,30H,11-13H2,1-2H3,(H,32,33)
InChIKeySHMMGZZMGHKKGE-UHFFFAOYSA-N
MW486.49 g/mol
LogP6.06
Rot. Bonds9

About 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid

2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid (PubChem CID 22452924) has the molecular formula C26H25F3N2O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid.

Molecular Properties

Compound Name2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
PubChem CID22452924
Molecular FormulaC26H25F3N2O4
Molecular Weight486.49 g/mol
Exact Mass486.18
IUPAC Name2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid
SMILESCC(C)OC1=C(NC(Cc2ccc(Oc3nc(C(F)(F)F)cc4ccccc34)cc2)C(=O)O)CC1
InChIInChI=1S/C26H25F3N2O4/c1-15(2)34-22-12-11-20(22)30-21(25(32)33)13-16-7-9-18(10-8-16)35-24-19-6-4-3-5-17(19)14-23(31-24)26(27,28)29/h3-10,14-15,21,30H,11-13H2,1-2H3,(H,32,33)
InChIKeySHMMGZZMGHKKGE-UHFFFAOYSA-N
XLogP6.06
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.49
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The IUPAC name of 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid (CID 22452924) is 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid.
What is the SMILES notation for 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The canonical SMILES for 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid is CC(C)OC1=C(NC(Cc2ccc(Oc3nc(C(F)(F)F)cc4ccccc34)cc2)C(=O)O)CC1.
What is the InChIKey of 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
The InChIKey is SHMMGZZMGHKKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4/c1-15(2)34-22-12-11-20(22)30-21(25(32)33)13-16-7-9-18(10-8-16)35-24-19-6-4-3-5-17(19)14-23(31-24)26(27,28)29/h3-10,14-15,21,30H,11-13H2,1-2H3,(H,32,33).
What are the key properties of 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid?
2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid has a molecular weight of 486.49 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-propan-2-yloxycyclobuten-1-yl)amino]-3-[4-[3-(trifluoromethyl)isoquinolin-1-yl]oxyphenyl]propanoic acid is sourced from PubChem (CID 22452924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).