tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C21H24F3N5O4 — CID 118009073

IUPACtert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(32)29-7-6-15(30)17(29)18(31)26-10-13-8-14(28-11-27-13)12-4-5-16(25-9-12)21(22,23)24/h4-5,8-9,11,15,17,30H,6-7,10H2,1-3H3,(H,26,31)
InChIKeyDKFKTLRLBJHPNV-UHFFFAOYSA-N
MW467.45 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 118009073) has the molecular formula C21H24F3N5O4 and a molecular weight of 467.45 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID118009073
Molecular FormulaC21H24F3N5O4
Molecular Weight467.45 g/mol
Exact Mass467.18
IUPAC Nametert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)C1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
InChIInChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(32)29-7-6-15(30)17(29)18(31)26-10-13-8-14(28-11-27-13)12-4-5-16(25-9-12)21(22,23)24/h4-5,8-9,11,15,17,30H,6-7,10H2,1-3H3,(H,26,31)
InChIKeyDKFKTLRLBJHPNV-UHFFFAOYSA-N
XLogP2.54
TPSA117.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 118009073) is tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)C1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.
What is the InChIKey of tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DKFKTLRLBJHPNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5O4/c1-20(2,3)33-19(32)29-7-6-15(30)17(29)18(31)26-10-13-8-14(28-11-27-13)12-4-5-16(25-9-12)21(22,23)24/h4-5,8-9,11,15,17,30H,6-7,10H2,1-3H3,(H,26,31).
What are the key properties of tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 467.45 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-2-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 118009073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).