(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

C18H20F6N4O — CID 87722832

IUPAC(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC=C1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C18H20F6N4O/c1-10-9-27(3-4-28(10)17(26-2)18(22,23)24)16(29)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6,8,12H,1,3-5,7,9,25H2,2H3/b26-17+/t12-/m1/s1
InChIKeyBILVXQURMNZZBI-PTYVEDSISA-N
MW422.37 g/mol
LogP2.61
Rot. Bonds4

About (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one

(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one (PubChem CID 87722832) has the molecular formula C18H20F6N4O and a molecular weight of 422.37 g/mol. Its IUPAC name is (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
PubChem CID87722832
Molecular FormulaC18H20F6N4O
Molecular Weight422.37 g/mol
Exact Mass422.15
IUPAC Name(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
SMILESC=C1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F
InChIInChI=1S/C18H20F6N4O/c1-10-9-27(3-4-28(10)17(26-2)18(22,23)24)16(29)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6,8,12H,1,3-5,7,9,25H2,2H3/b26-17+/t12-/m1/s1
InChIKeyBILVXQURMNZZBI-PTYVEDSISA-N
XLogP2.61
TPSA61.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.37
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The IUPAC name of (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) is (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is C=C1CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)CCN1/C(=N/C)C(F)(F)F.
What is the InChIKey of (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
The InChIKey is BILVXQURMNZZBI-PTYVEDSISA-N. The full InChI is InChI=1S/C18H20F6N4O/c1-10-9-27(3-4-28(10)17(26-2)18(22,23)24)16(29)7-12(25)5-11-6-14(20)15(21)8-13(11)19/h6,8,12H,1,3-5,7,9,25H2,2H3/b26-17+/t12-/m1/s1.
What are the key properties of (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one?
(3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one has a molecular weight of 422.37 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-1-[3-methylidene-4-[N-methyl-C-(trifluoromethyl)carbonimidoyl]piperazin-1-yl]-4-(2,4,5-trifluorophenyl)butan-1-one is sourced from PubChem (CID 87722832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).