1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one

C24H25F6N5O — CID 123381747

IUPAC1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C1\CN(C(=O)CC(Cc2cc(F)c(F)cc2F)NC(C)c2ccccc2)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C24H25F6N5O/c1-14(15-5-3-2-4-6-15)33-17(9-16-10-19(26)20(27)12-18(16)25)11-22(36)34-7-8-35(21(31)13-34)23(32)24(28,29)30/h2-6,10,12,14,17,31-33H,7-9,11,13H2,1H3/b31-21+,32-23+
InChIKeyVSNSBOMGVZOOIF-VRIPTRIVSA-N
MW513.49 g/mol
LogP4.42
Rot. Bonds7

About 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one

1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 123381747) has the molecular formula C24H25F6N5O and a molecular weight of 513.49 g/mol. Its IUPAC name is 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID123381747
Molecular FormulaC24H25F6N5O
Molecular Weight513.49 g/mol
Exact Mass513.20
IUPAC Name1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C1\CN(C(=O)CC(Cc2cc(F)c(F)cc2F)NC(C)c2ccccc2)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C24H25F6N5O/c1-14(15-5-3-2-4-6-15)33-17(9-16-10-19(26)20(27)12-18(16)25)11-22(36)34-7-8-35(21(31)13-34)23(32)24(28,29)30/h2-6,10,12,14,17,31-33H,7-9,11,13H2,1H3/b31-21+,32-23+
InChIKeyVSNSBOMGVZOOIF-VRIPTRIVSA-N
XLogP4.42
TPSA83.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.49
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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
(3R)-3-[[(1S)-1-phenylethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 118302864
oxalic acid;(3R)-3-[[(1S)-1-phenylethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 129277391
(3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydroperoxy-oxido-oxophosphanium;molecular hydrogen;(3R)-3-[[(1R)-1-phenylethyl]amino]-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one;hydrofluoride
CID 159666904
(Z)-but-2-enedioic acid;(3S)-3-[[(1R)-1-phenylethyl]amino]-4-(2,4,5-trifluorophenyl)butanoic acid
CID 71253135
3-amino-1-[3-amino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162576083
3-(benzylamino)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 123748342
2-amino-3-methyl-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]butanamide
CID 53476148
2,2-dimethyl-N-[(2R)-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]propanamide
CID 122396166
[(2R)-4-[1-(methylcarbamoyl)-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-4-oxo-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamic acid
CID 142705992
2-hydroxy-N-[(2R)-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]acetamide
CID 155548276
(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 87722832

Frequently Asked Questions

What is the IUPAC name of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one (CID 123381747) is 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one is [H]/N=C1\CN(C(=O)CC(Cc2cc(F)c(F)cc2F)NC(C)c2ccccc2)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is VSNSBOMGVZOOIF-VRIPTRIVSA-N. The full InChI is InChI=1S/C24H25F6N5O/c1-14(15-5-3-2-4-6-15)33-17(9-16-10-19(26)20(27)12-18(16)25)11-22(36)34-7-8-35(21(31)13-34)23(32)24(28,29)30/h2-6,10,12,14,17,31-33H,7-9,11,13H2,1H3/b31-21+,32-23+.
What are the key properties of 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one?
1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 513.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-3-(1-phenylethylamino)-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 123381747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).