tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate

C23H27F3N4O5 — CID 71113009

IUPACtert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc3c(c2)C(C)(C(F)(F)F)OC3)nc1
InChIInChI=1S/C23H27F3N4O5/c1-6-17(30-20(32)35-21(2,3)4)18(31)29-14-10-27-19(28-11-14)34-15-8-7-13-12-33-22(5,16(13)9-15)23(24,25)26/h7-11,17H,6,12H2,1-5H3,(H,29,31)(H,30,32)/t17-,22?/m1/s1
InChIKeyKYHODQIUMPRIBC-PLEWWHCXSA-N
MW496.49 g/mol
LogP4.82
Rot. Bonds6

About tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate (PubChem CID 71113009) has the molecular formula C23H27F3N4O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
PubChem CID71113009
Molecular FormulaC23H27F3N4O5
Molecular Weight496.49 g/mol
Exact Mass496.19
IUPAC Nametert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
SMILESCC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc3c(c2)C(C)(C(F)(F)F)OC3)nc1
InChIInChI=1S/C23H27F3N4O5/c1-6-17(30-20(32)35-21(2,3)4)18(31)29-14-10-27-19(28-11-14)34-15-8-7-13-12-33-22(5,16(13)9-15)23(24,25)26/h7-11,17H,6,12H2,1-5H3,(H,29,31)(H,30,32)/t17-,22?/m1/s1
InChIKeyKYHODQIUMPRIBC-PLEWWHCXSA-N
XLogP4.82
TPSA111.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.49
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[(2S)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 16122737
(5R)-5-ethyl-3-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]imidazolidine-2,4-dione
CID 53241404
[4-[(2S)-2-[[2-(diethylamino)-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 57600325
[4-[(2R)-2-[[2-(diethylamino)-5-[ethyl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 57600335
[4-[(2R)-2-[[2-(diethylamino)-5-[(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]propyl]phenyl] pyrrolidine-1-carboxylate
CID 57809704
[4-[(2S)-2-[[2-(diethylamino)-5-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]pyrimidin-4-yl]amino]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl] pyrrolidine-1-carboxylate
CID 59337673
(2R)-2-amino-N-[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]butanamide
CID 68322438
tert-butyl N-[(2R)-1-[[2-[4-methyl-3-(trifluoromethoxy)phenoxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate
CID 70975813
5,5-dimethyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]imidazolidine-2,4-dione
CID 71090034
(5R)-5-ethyl-5-methyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]imidazolidine-2,4-dione
CID 71090143
(5R)-5-ethyl-3-[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]imidazolidine-2,4-dione
CID 71090177
(5R)-5-ethyl-3-[6-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyridin-3-yl]imidazolidine-2,4-dione
CID 71090205

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate (CID 71113009) is tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate is CC[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1cnc(Oc2ccc3c(c2)C(C)(C(F)(F)F)OC3)nc1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
The InChIKey is KYHODQIUMPRIBC-PLEWWHCXSA-N. The full InChI is InChI=1S/C23H27F3N4O5/c1-6-17(30-20(32)35-21(2,3)4)18(31)29-14-10-27-19(28-11-14)34-15-8-7-13-12-33-22(5,16(13)9-15)23(24,25)26/h7-11,17H,6,12H2,1-5H3,(H,29,31)(H,30,32)/t17-,22?/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate has a molecular weight of 496.49 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[2-[[3-methyl-3-(trifluoromethyl)-1H-2-benzofuran-5-yl]oxy]pyrimidin-5-yl]amino]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71113009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).