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

C23H31F6N5O3 — CID 145212128

IUPACtert-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
SMILESCC.[H]/N=C1\CN(C(=O)CC(Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C21H25F6N5O3.C2H6/c1-20(2,3)35-19(34)30-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32(16(28)10-31)18(29)21(25,26)27;1-2/h7,9,12,28-29H,4-6,8,10H2,1-3H3,(H,30,34);1-2H3/b28-16+,29-18+;
InChIKeyUCZDFZXFIBXTRG-UUYCLTLESA-N
MW539.52 g/mol
LogP4.62
Rot. Bonds5

About 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

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 (PubChem CID 145212128) has the molecular formula C23H31F6N5O3 and a molecular weight of 539.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID145212128
Molecular FormulaC23H31F6N5O3
Molecular Weight539.52 g/mol
Exact Mass539.23
IUPAC Nametert-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
SMILESCC.[H]/N=C1\CN(C(=O)CC(Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C21H25F6N5O3.C2H6/c1-20(2,3)35-19(34)30-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32(16(28)10-31)18(29)21(25,26)27;1-2/h7,9,12,28-29H,4-6,8,10H2,1-3H3,(H,30,34);1-2H3/b28-16+,29-18+;
InChIKeyUCZDFZXFIBXTRG-UUYCLTLESA-N
XLogP4.62
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.52
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one
CID 123381747
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-[cyclopropylidene(hydroxy)methyl]-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 89028191
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-[1-(oxocarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 89028106
methyl 2-[[7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carbonyl]amino]acetate
CID 59548956
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-[(2R)-4-[4-(cyclohexylcarbamoyl)piperazin-1-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
CID 142688319
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
benzyl 7-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylate
CID 59548958
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoate
CID 66660640
tert-butyl N-[(2R)-4-[1-(furan-3-yl)-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 143807569

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC.[H]/N=C1\CN(C(=O)CC(Cc2cc(F)c(F)cc2F)NC(=O)OC(C)(C)C)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is UCZDFZXFIBXTRG-UUYCLTLESA-N. The full InChI is InChI=1S/C21H25F6N5O3.C2H6/c1-20(2,3)35-19(34)30-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32(16(28)10-31)18(29)21(25,26)27;1-2/h7,9,12,28-29H,4-6,8,10H2,1-3H3,(H,30,34);1-2H3/b28-16+,29-18+;.
What are the key properties of 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?
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 has a molecular weight of 539.52 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145212128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).