tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

C26H37F3N4O4 — CID 142688319

IUPACtert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(C(=O)NC2CCCCC2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H37F3N4O4/c1-26(2,3)37-25(36)31-19(13-17-14-21(28)22(29)16-20(17)27)15-23(34)32-9-11-33(12-10-32)24(35)30-18-7-5-4-6-8-18/h14,16,18-19H,4-13,15H2,1-3H3,(H,30,35)(H,31,36)/t19-/m1/s1
InChIKeyXFGOASCJSTVIJN-LJQANCHMSA-N
MW526.60 g/mol
LogP4.12
Rot. Bonds6

About tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (PubChem CID 142688319) has the molecular formula C26H37F3N4O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
PubChem CID142688319
Molecular FormulaC26H37F3N4O4
Molecular Weight526.60 g/mol
Exact Mass526.28
IUPAC Nametert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(C(=O)NC2CCCCC2)CC1)Cc1cc(F)c(F)cc1F
InChIInChI=1S/C26H37F3N4O4/c1-26(2,3)37-25(36)31-19(13-17-14-21(28)22(29)16-20(17)27)15-23(34)32-9-11-33(12-10-32)24(35)30-18-7-5-4-6-8-18/h14,16,18-19H,4-13,15H2,1-3H3,(H,30,35)(H,31,36)/t19-/m1/s1
InChIKeyXFGOASCJSTVIJN-LJQANCHMSA-N
XLogP4.12
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.60
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
(2S)-2-[[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]methyl]pyrrolidine-1-carboxylic acid
CID 123167675
3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 155892713
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
tert-butyl N-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate;ethane
CID 145212128
tert-butyl N-[(2R)-4-[(2R)-2-benzyl-4-methyl-3-oxo-1,4-diazepan-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 69290243
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
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate (CID 142688319) is tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CC(=O)N1CCN(C(=O)NC2CCCCC2)CC1)Cc1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
The InChIKey is XFGOASCJSTVIJN-LJQANCHMSA-N. The full InChI is InChI=1S/C26H37F3N4O4/c1-26(2,3)37-25(36)31-19(13-17-14-21(28)22(29)16-20(17)27)15-23(34)32-9-11-33(12-10-32)24(35)30-18-7-5-4-6-8-18/h14,16,18-19H,4-13,15H2,1-3H3,(H,30,35)(H,31,36)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate has a molecular weight of 526.60 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 142688319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).