3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one

C17H20F3N5O2 — CID 145287345

IUPAC3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one
SMILES[H]/N=C/C(=C\N1C=NC2=C(CCC2)C(=O)N1)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N5O2/c18-17(19,20)12-4-6-24(7-5-12)16(27)11(8-21)9-25-10-22-14-3-1-2-13(14)15(26)23-25/h8-10,12,21H,1-7H2,(H,23,26)/b11-9+,21-8+
InChIKeyJKZQANVIOHSBLN-NTHXNSFASA-N
MW383.37 g/mol
LogP2.13
Rot. Bonds3

About 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one

3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one (PubChem CID 145287345) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one.

Molecular Properties

Compound Name3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one
PubChem CID145287345
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Name3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one
SMILES[H]/N=C/C(=C\N1C=NC2=C(CCC2)C(=O)N1)C(=O)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C17H20F3N5O2/c18-17(19,20)12-4-6-24(7-5-12)16(27)11(8-21)9-25-10-22-14-3-1-2-13(14)15(26)23-25/h8-10,12,21H,1-7H2,(H,23,26)/b11-9+,21-8+
InChIKeyJKZQANVIOHSBLN-NTHXNSFASA-N
XLogP2.13
TPSA88.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one?
The IUPAC name of 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one (CID 145287345) is 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one.
What is the SMILES notation for 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one?
The canonical SMILES for 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one is [H]/N=C/C(=C\N1C=NC2=C(CCC2)C(=O)N1)C(=O)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one?
The InChIKey is JKZQANVIOHSBLN-NTHXNSFASA-N. The full InChI is InChI=1S/C17H20F3N5O2/c18-17(19,20)12-4-6-24(7-5-12)16(27)11(8-21)9-25-10-22-14-3-1-2-13(14)15(26)23-25/h8-10,12,21H,1-7H2,(H,23,26)/b11-9+,21-8+.
What are the key properties of 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one?
3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one has a molecular weight of 383.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-methanimidoyl-3-oxo-3-[4-(trifluoromethyl)piperidin-1-yl]prop-1-enyl]-4,6,7,8-tetrahydrocyclopenta[e][1,2,4]triazepin-5-one is sourced from PubChem (CID 145287345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).