tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate

C23H23F3N4O2 — CID 68774457

IUPACtert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Nc2nccc(-c3ccccc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3N4O2/c1-22(2,3)32-21(31)30-19(23(24,25)26)16-9-11-17(12-10-16)28-20-27-14-13-18(29-20)15-7-5-4-6-8-15/h4-14,19H,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyDFJVLPSRJNUSMV-UHFFFAOYSA-N
MW444.46 g/mol
LogP6.02
Rot. Bonds5

About tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate

tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate (PubChem CID 68774457) has the molecular formula C23H23F3N4O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate
PubChem CID68774457
Molecular FormulaC23H23F3N4O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC Nametert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(Nc2nccc(-c3ccccc3)n2)cc1)C(F)(F)F
InChIInChI=1S/C23H23F3N4O2/c1-22(2,3)32-21(31)30-19(23(24,25)26)16-9-11-17(12-10-16)28-20-27-14-13-18(29-20)15-7-5-4-6-8-15/h4-14,19H,1-3H3,(H,30,31)(H,27,28,29)
InChIKeyDFJVLPSRJNUSMV-UHFFFAOYSA-N
XLogP6.02
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.46
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate (CID 68774457) is tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(Nc2nccc(-c3ccccc3)n2)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate?
The InChIKey is DFJVLPSRJNUSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O2/c1-22(2,3)32-21(31)30-19(23(24,25)26)16-9-11-17(12-10-16)28-20-27-14-13-18(29-20)15-7-5-4-6-8-15/h4-14,19H,1-3H3,(H,30,31)(H,27,28,29).
What are the key properties of tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate?
tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate has a molecular weight of 444.46 g/mol, XLogP of 6.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2,2-trifluoro-1-[4-[(4-phenylpyrimidin-2-yl)amino]phenyl]ethyl]carbamate is sourced from PubChem (CID 68774457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).