tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C23H28F3N4O3+ — CID 123318194

IUPACtert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC1=NC2=[N+]1CC1CCC2N1C(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O3/c1-12-27-21-19-6-5-15(11-29(12)21)30(19)20(31)9-14(28-22(32)33-23(2,3)4)7-13-8-17(25)18(26)10-16(13)24/h8,10,14-15,19H,5-7,9,11H2,1-4H3/p+1
InChIKeyNPYFIMTYNFZRIT-UHFFFAOYSA-O
MW465.50 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 123318194) has the molecular formula C23H28F3N4O3+ and a molecular weight of 465.50 g/mol. Its IUPAC name is tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID123318194
Molecular FormulaC23H28F3N4O3+
Molecular Weight465.50 g/mol
Exact Mass465.21
IUPAC Nametert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC1=NC2=[N+]1CC1CCC2N1C(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H27F3N4O3/c1-12-27-21-19-6-5-15(11-29(12)21)30(19)20(31)9-14(28-22(32)33-23(2,3)4)7-13-8-17(25)18(26)10-16(13)24/h8,10,14-15,19H,5-7,9,11H2,1-4H3/p+1
InChIKeyNPYFIMTYNFZRIT-UHFFFAOYSA-O
XLogP3.15
TPSA74.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 142688319
(1R)-5,6,8-trifluoro-1,3-dimethyl-7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1-carboxylic acid
CID 87107753
tert-butyl N-[(2R)-4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]ethylamino]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 163202893
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
methyl (3aS,6aS)-1-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 70648300
tert-butyl N-[4-oxo-4-[5-(2,2,2-trifluoroacetyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 123286775
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 123167675
tert-butyl N-[(2R)-4-oxo-4-[2-(trifluoromethyl)-3,5,6,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 87798300
tert-butyl N-[4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 56962685
tert-butyl N-[(2R)-4-[1-(dimethylamino)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 152656020
tert-butyl N-[4-[3-hydroxy-2-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 143303284

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 123318194) is tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC1=NC2=[N+]1CC1CCC2N1C(=O)CC(Cc1cc(F)c(F)cc1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is NPYFIMTYNFZRIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27F3N4O3/c1-12-27-21-19-6-5-15(11-29(12)21)30(19)20(31)9-14(28-22(32)33-23(2,3)4)7-13-8-17(25)18(26)10-16(13)24/h8,10,14-15,19H,5-7,9,11H2,1-4H3/p+1.
What are the key properties of tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 465.50 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-methyl-3,10-diaza-5-azoniatricyclo[5.2.1.02,5]deca-2(5),3-dien-10-yl)-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 123318194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).