(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C17H20F6N4O — CID 87723004

IUPAC(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN/C=C1/CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1CC(F)(F)F
InChIInChI=1S/C17H20F6N4O/c18-13-6-15(20)14(19)4-10(13)3-11(25)5-16(28)26-1-2-27(9-17(21,22)23)12(7-24)8-26/h4,6-7,11H,1-3,5,8-9,24-25H2/b12-7-/t11-/m1/s1
InChIKeyHWKOFCQSICOWSM-HBZGRHIISA-N
MW410.36 g/mol
LogP1.87
Rot. Bonds5

About (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 87723004) has the molecular formula C17H20F6N4O and a molecular weight of 410.36 g/mol. Its IUPAC name is (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID87723004
Molecular FormulaC17H20F6N4O
Molecular Weight410.36 g/mol
Exact Mass410.15
IUPAC Name(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESN/C=C1/CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1CC(F)(F)F
InChIInChI=1S/C17H20F6N4O/c18-13-6-15(20)14(19)4-10(13)3-11(25)5-16(28)26-1-2-27(9-17(21,22)23)12(7-24)8-26/h4,6-7,11H,1-3,5,8-9,24-25H2/b12-7-/t11-/m1/s1
InChIKeyHWKOFCQSICOWSM-HBZGRHIISA-N
XLogP1.87
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.36
LogP ≤ 51.87
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

(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
5-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzene-1,3-dicarboxylic acid;hydrochloride
CID 11854302
(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
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;formaldehyde
CID 143429048
(3R)-3-amino-1-[3-ethenyl-2-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CID 10252219
3-amino-1-[(3Z)-3-[(Z)-1-amino-2-methylidene-4-sulfanylbut-3-enylidene]-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,5-difluorophenyl)butan-1-one
CID 143807532
N-[7-[3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-1-yl]formamide
CID 75038466
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;phosphoric acid
CID 11306690
3-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854299
(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 acetate
CID 86647026
(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 sulfate
CID 71724478
7-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-1-carboxylic acid;methanamine
CID 46912675

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (CID 87723004) is (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is N/C=C1/CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1CC(F)(F)F.
What is the InChIKey of (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is HWKOFCQSICOWSM-HBZGRHIISA-N. The full InChI is InChI=1S/C17H20F6N4O/c18-13-6-15(20)14(19)4-10(13)3-11(25)5-16(28)26-1-2-27(9-17(21,22)23)12(7-24)8-26/h4,6-7,11H,1-3,5,8-9,24-25H2/b12-7-/t11-/m1/s1.
What are the key properties of (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 410.36 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[(3Z)-3-(aminomethylidene)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 87723004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).