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

C24H25F3N4O3 — CID 117076271

IUPACtert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(-n2cc(NC(=O)Cc3ccccc3)cn2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N4O3/c1-23(2,3)34-22(33)30-21(24(25,26)27)17-9-11-19(12-10-17)31-15-18(14-28-31)29-20(32)13-16-7-5-4-6-8-16/h4-12,14-15,21H,13H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyGUOHLGWDXFCXSL-UHFFFAOYSA-N
MW474.48 g/mol
LogP5.18
Rot. Bonds6

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

tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate (PubChem CID 117076271) has the molecular formula C24H25F3N4O3 and a molecular weight of 474.48 g/mol. Its IUPAC name is tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate
PubChem CID117076271
Molecular FormulaC24H25F3N4O3
Molecular Weight474.48 g/mol
Exact Mass474.19
IUPAC Nametert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccc(-n2cc(NC(=O)Cc3ccccc3)cn2)cc1)C(F)(F)F
InChIInChI=1S/C24H25F3N4O3/c1-23(2,3)34-22(33)30-21(24(25,26)27)17-9-11-19(12-10-17)31-15-18(14-28-31)29-20(32)13-16-7-5-4-6-8-16/h4-12,14-15,21H,13H2,1-3H3,(H,29,32)(H,30,33)
InChIKeyGUOHLGWDXFCXSL-UHFFFAOYSA-N
XLogP5.18
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.48
LogP ≤ 55.18
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-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate (CID 117076271) is tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate is CC(C)(C)OC(=O)NC(c1ccc(-n2cc(NC(=O)Cc3ccccc3)cn2)cc1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate?
The InChIKey is GUOHLGWDXFCXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O3/c1-23(2,3)34-22(33)30-21(24(25,26)27)17-9-11-19(12-10-17)31-15-18(14-28-31)29-20(32)13-16-7-5-4-6-8-16/h4-12,14-15,21H,13H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate?
tert-butyl N-[2,2,2-trifluoro-1-[4-[4-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate has a molecular weight of 474.48 g/mol, XLogP of 5.18, 6 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-[(2-phenylacetyl)amino]pyrazol-1-yl]phenyl]ethyl]carbamate is sourced from PubChem (CID 117076271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).