propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate

C26H31F3N4O2 — CID 118145529

IUPACpropan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1
InChIInChI=1S/C26H31F3N4O2/c1-15(2)35-24(34)19-3-4-21(33-25-9-16-5-17(10-25)7-18(6-16)11-25)22(8-19)32-23(26(27,28)29)20-12-30-14-31-13-20/h3-4,8,12-18,23,32-33H,5-7,9-11H2,1-2H3
InChIKeyKUENVCFEUXJIHR-UHFFFAOYSA-N
MW488.55 g/mol
LogP6.14
Rot. Bonds7

About propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate

propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (PubChem CID 118145529) has the molecular formula C26H31F3N4O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
PubChem CID118145529
Molecular FormulaC26H31F3N4O2
Molecular Weight488.55 g/mol
Exact Mass488.24
IUPAC Namepropan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate
SMILESCC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1
InChIInChI=1S/C26H31F3N4O2/c1-15(2)35-24(34)19-3-4-21(33-25-9-16-5-17(10-25)7-18(6-16)11-25)22(8-19)32-23(26(27,28)29)20-12-30-14-31-13-20/h3-4,8,12-18,23,32-33H,5-7,9-11H2,1-2H3
InChIKeyKUENVCFEUXJIHR-UHFFFAOYSA-N
XLogP6.14
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The IUPAC name of propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate (CID 118145529) is propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate.
What is the SMILES notation for propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The canonical SMILES for propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is CC(C)OC(=O)c1ccc(NC23CC4CC(CC(C4)C2)C3)c(NC(c2cncnc2)C(F)(F)F)c1.
What is the InChIKey of propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
The InChIKey is KUENVCFEUXJIHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O2/c1-15(2)35-24(34)19-3-4-21(33-25-9-16-5-17(10-25)7-18(6-16)11-25)22(8-19)32-23(26(27,28)29)20-12-30-14-31-13-20/h3-4,8,12-18,23,32-33H,5-7,9-11H2,1-2H3.
What are the key properties of propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate?
propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate has a molecular weight of 488.55 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(1-adamantylamino)-3-[(2,2,2-trifluoro-1-pyrimidin-5-ylethyl)amino]benzoate is sourced from PubChem (CID 118145529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).