2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid

C31H38F3N3O4 — CID 10129018

IUPAC2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid
SMILESCCCc1cc(C(C)(C)CN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C31H38F3N3O4/c1-7-9-23-16-24(12-15-26(23)41-30(5,6)27(38)39)29(3,4)20-37(28-35-17-21(8-2)18-36-28)19-22-10-13-25(14-11-22)40-31(32,33)34/h10-18H,7-9,19-20H2,1-6H3,(H,38,39)
InChIKeyOISMHGHFOAIPST-UHFFFAOYSA-N
MW573.66 g/mol
LogP7.12
Rot. Bonds13

About 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid

2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid (PubChem CID 10129018) has the molecular formula C31H38F3N3O4 and a molecular weight of 573.66 g/mol. Its IUPAC name is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid
PubChem CID10129018
Molecular FormulaC31H38F3N3O4
Molecular Weight573.66 g/mol
Exact Mass573.28
IUPAC Name2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid
SMILESCCCc1cc(C(C)(C)CN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C31H38F3N3O4/c1-7-9-23-16-24(12-15-26(23)41-30(5,6)27(38)39)29(3,4)20-37(28-35-17-21(8-2)18-36-28)19-22-10-13-25(14-11-22)40-31(32,33)34/h10-18H,7-9,19-20H2,1-6H3,(H,38,39)
InChIKeyOISMHGHFOAIPST-UHFFFAOYSA-N
XLogP7.12
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid (CID 10129018) is 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid is CCCc1cc(C(C)(C)CN(Cc2ccc(OC(F)(F)F)cc2)c2ncc(CC)cn2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid?
The InChIKey is OISMHGHFOAIPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O4/c1-7-9-23-16-24(12-15-26(23)41-30(5,6)27(38)39)29(3,4)20-37(28-35-17-21(8-2)18-36-28)19-22-10-13-25(14-11-22)40-31(32,33)34/h10-18H,7-9,19-20H2,1-6H3,(H,38,39).
What are the key properties of 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid?
2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid has a molecular weight of 573.66 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[(5-ethylpyrimidin-2-yl)-[[4-(trifluoromethoxy)phenyl]methyl]amino]-2-methylpropan-2-yl]-2-propylphenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 10129018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).