tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate

C28H27F3N6O3 — CID 118409783

IUPACtert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)OC(C)(C)C)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H27F3N6O3/c1-27(2,3)40-26(39)33-16-23-32-15-22(24(35-23)17-8-6-5-7-9-17)34-25(38)18-10-11-20(28(29,30)31)19(14-18)21-12-13-37(4)36-21/h5-15H,16H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyUJGYEOQPBBIMPM-UHFFFAOYSA-N
MW552.56 g/mol
LogP5.84
Rot. Bonds6

About tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate

tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate (PubChem CID 118409783) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate
PubChem CID118409783
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC Nametert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate
SMILESCn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)OC(C)(C)C)nc3-c3ccccc3)ccc2C(F)(F)F)n1
InChIInChI=1S/C28H27F3N6O3/c1-27(2,3)40-26(39)33-16-23-32-15-22(24(35-23)17-8-6-5-7-9-17)34-25(38)18-10-11-20(28(29,30)31)19(14-18)21-12-13-37(4)36-21/h5-15H,16H2,1-4H3,(H,33,39)(H,34,38)
InChIKeyUJGYEOQPBBIMPM-UHFFFAOYSA-N
XLogP5.84
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.56
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate (CID 118409783) is tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate is Cn1ccc(-c2cc(C(=O)Nc3cnc(CNC(=O)OC(C)(C)C)nc3-c3ccccc3)ccc2C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate?
The InChIKey is UJGYEOQPBBIMPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-27(2,3)40-26(39)33-16-23-32-15-22(24(35-23)17-8-6-5-7-9-17)34-25(38)18-10-11-20(28(29,30)31)19(14-18)21-12-13-37(4)36-21/h5-15H,16H2,1-4H3,(H,33,39)(H,34,38).
What are the key properties of tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate?
tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate has a molecular weight of 552.56 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[[3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-4-phenylpyrimidin-2-yl]methyl]carbamate is sourced from PubChem (CID 118409783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).