3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C17H17F6N5O — CID 144686082

IUPAC3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C1\C2CC(CN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C17H17F6N5O/c18-10-5-12(20)11(19)2-7(10)1-8(24)3-14(29)27-6-9-4-13(27)15(25)28(9)16(26)17(21,22)23/h2,5,8-9,13,25-26H,1,3-4,6,24H2/b25-15+,26-16+
InChIKeyHTDXKZOGFZEZOH-RYQLWAFASA-N
MW421.35 g/mol
LogP2.17
Rot. Bonds4

About 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 144686082) has the molecular formula C17H17F6N5O and a molecular weight of 421.35 g/mol. Its IUPAC name is 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID144686082
Molecular FormulaC17H17F6N5O
Molecular Weight421.35 g/mol
Exact Mass421.13
IUPAC Name3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILES[H]/N=C1\C2CC(CN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)N1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C17H17F6N5O/c18-10-5-12(20)11(19)2-7(10)1-8(24)3-14(29)27-6-9-4-13(27)15(25)28(9)16(26)17(21,22)23/h2,5,8-9,13,25-26H,1,3-4,6,24H2/b25-15+,26-16+
InChIKeyHTDXKZOGFZEZOH-RYQLWAFASA-N
XLogP2.17
TPSA97.27 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 52.17
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

3-amino-1-[3-amino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 162576083
(3R,6R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-6-methyl-3-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647128
3-amino-1-[6-methyl-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 56672529
(1S,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(4-methoxyphenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 69029163
4-[(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-fluorobenzonitrile
CID 24753187
(3R)-3-amino-1-[(1R,8S)-5-(trifluoromethyl)-3,4,6,11-tetrazatricyclo[6.2.1.02,6]undeca-2,4-dien-11-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 144686069
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-ethylpiperazin-2-one
CID 59322113
3-amino-4-(2-fluorophenyl)-1-[3-(trifluoromethyl)-2,4,5,8-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-8-yl]butan-1-one
CID 123404106
(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepan-2-one
CID 23647121
1-[(3aS,6aS)-1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-2,2-dimethylpropan-1-one
CID 54675002
N-[[1-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]pyrrolidin-2-yl]methyl]-2-fluoro-2-methylpropanamide
CID 59651803
(1R,4S)-5-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-N-(2,3-dichlorophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxamide
CID 24753456

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 144686082) is 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is [H]/N=C1\C2CC(CN2C(=O)CC(N)Cc2cc(F)c(F)cc2F)N1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is HTDXKZOGFZEZOH-RYQLWAFASA-N. The full InChI is InChI=1S/C17H17F6N5O/c18-10-5-12(20)11(19)2-7(10)1-8(24)3-14(29)27-6-9-4-13(27)15(25)28(9)16(26)17(21,22)23/h2,5,8-9,13,25-26H,1,3-4,6,24H2/b25-15+,26-16+.
What are the key properties of 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 421.35 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[6-imino-5-(2,2,2-trifluoroethanimidoyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 144686082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).