tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

C22H25F3N4O3 — CID 66832514

IUPACtert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,3)32-20(31)29-10-4-5-18(29)19(30)26-12-16-11-17(28-13-27-16)14-6-8-15(9-7-14)22(23,24)25/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H,26,30)/t18-/m0/s1
InChIKeyBYRWBZJSUSFNQR-SFHVURJKSA-N
MW450.46 g/mol
LogP4.18
Rot. Bonds4

About tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 66832514) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID66832514
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Nametert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1
InChIInChI=1S/C22H25F3N4O3/c1-21(2,3)32-20(31)29-10-4-5-18(29)19(30)26-12-16-11-17(28-13-27-16)14-6-8-15(9-7-14)22(23,24)25/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H,26,30)/t18-/m0/s1
InChIKeyBYRWBZJSUSFNQR-SFHVURJKSA-N
XLogP4.18
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate (CID 66832514) is tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1.
What is the InChIKey of tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is BYRWBZJSUSFNQR-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-21(2,3)32-20(31)29-10-4-5-18(29)19(30)26-12-16-11-17(28-13-27-16)14-6-8-15(9-7-14)22(23,24)25/h6-9,11,13,18H,4-5,10,12H2,1-3H3,(H,26,30)/t18-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 450.46 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66832514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).