2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid

C21H23F3N4O4 — CID 11576047

IUPAC2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid
SMILESCCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-18(14)32-27-19(15)21(22,23)24)31-9-4-8-28(2)20-25-11-13(12-26-20)10-17(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30)
InChIKeyHNBMEVGNLQVKHO-UHFFFAOYSA-N
MW452.43 g/mol
LogP4.12
Rot. Bonds10

About 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid

2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid (PubChem CID 11576047) has the molecular formula C21H23F3N4O4 and a molecular weight of 452.43 g/mol. Its IUPAC name is 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid
PubChem CID11576047
Molecular FormulaC21H23F3N4O4
Molecular Weight452.43 g/mol
Exact Mass452.17
IUPAC Name2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid
SMILESCCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12
InChIInChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-18(14)32-27-19(15)21(22,23)24)31-9-4-8-28(2)20-25-11-13(12-26-20)10-17(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30)
InChIKeyHNBMEVGNLQVKHO-UHFFFAOYSA-N
XLogP4.12
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)pyrazin-2-yl)acetic acid
CID 11503359
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)thiazol-5-yl)acetic acid
CID 11525365
2-(2-(Methyl(3-(7-propyl-3-(trifluoromethyl)benzo[d]isoxazol-6-yloxy)propyl)amino)thiazol-5-yl)acetic acid
CID 11525365
6-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290341
6-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-yl]methoxy]-3-methyl-1,2-benzoxazole
CID 169290341
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyrimidin-2-yl-1,3-diazinane-2,4-dione
CID 10005243
2-[[5,7-Dipropyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-2-pyridin-3-ylacetic acid
CID 10202432
N-Methyl-N-(4-pyridyl) 4-{[7-propyl-3-(trifluromethyl)-1,2-benzisoxazol-6-yl]oxy}butyramide
CID 10216509
3-[3-[[7-Propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-1-pyridin-2-yl-1,3-diazinane-2,4-dione
CID 10480097
n'-(2-Pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11201408
N'-(2-pyrimidinyl)-N-methyl-N-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11235951
n'-(5-Carbomethoxy-2-pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11294862

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid (CID 11576047) is 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid is CCCc1c(OCCCN(C)c2ncc(CC(=O)O)cn2)ccc2c(C(F)(F)F)noc12.
What is the InChIKey of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid?
The InChIKey is HNBMEVGNLQVKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O4/c1-3-5-14-16(7-6-15-18(14)32-27-19(15)21(22,23)24)31-9-4-8-28(2)20-25-11-13(12-26-20)10-17(29)30/h6-7,11-12H,3-5,8-10H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid?
2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid has a molecular weight of 452.43 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 11576047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).