3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid

C17H16F3N3O3 — CID 155541634

IUPAC3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
SMILESO=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-9-14(23-16(22-13)26-8-7-15(24)25)21-12-6-2-4-10-3-1-5-11(10)12/h2,4,6,9H,1,3,5,7-8H2,(H,24,25)(H,21,22,23)
InChIKeyCMLCPUXRARJXQZ-UHFFFAOYSA-N
MW367.33 g/mol
LogP3.58
Rot. Bonds6

About 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid

3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid (PubChem CID 155541634) has the molecular formula C17H16F3N3O3 and a molecular weight of 367.33 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
PubChem CID155541634
Molecular FormulaC17H16F3N3O3
Molecular Weight367.33 g/mol
Exact Mass367.11
IUPAC Name3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid
SMILESO=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1
InChIInChI=1S/C17H16F3N3O3/c18-17(19,20)13-9-14(23-16(22-13)26-8-7-15(24)25)21-12-6-2-4-10-3-1-5-11(10)12/h2,4,6,9H,1,3,5,7-8H2,(H,24,25)(H,21,22,23)
InChIKeyCMLCPUXRARJXQZ-UHFFFAOYSA-N
XLogP3.58
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid?
The IUPAC name of 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid (CID 155541634) is 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid.
What is the SMILES notation for 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid?
The canonical SMILES for 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid is O=C(O)CCOc1nc(Nc2cccc3c2CCC3)cc(C(F)(F)F)n1.
What is the InChIKey of 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid?
The InChIKey is CMLCPUXRARJXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O3/c18-17(19,20)13-9-14(23-16(22-13)26-8-7-15(24)25)21-12-6-2-4-10-3-1-5-11(10)12/h2,4,6,9H,1,3,5,7-8H2,(H,24,25)(H,21,22,23).
What are the key properties of 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid?
3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid has a molecular weight of 367.33 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1H-inden-4-ylamino)-6-(trifluoromethyl)pyrimidin-2-yl]oxypropanoic acid is sourced from PubChem (CID 155541634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).