N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide

C26H42F3N5O2 — CID 178010575

IUPACN-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide
SMILESC=C(C1NC(/C=C/CNC(=O)C2CC2)CC(C(C)NC2CCN(CC(N)=O)CC2)C1CC)C(F)(F)F
InChIInChI=1S/C26H42F3N5O2/c1-4-21-22(17(3)32-19-9-12-34(13-10-19)15-23(30)35)14-20(33-24(21)16(2)26(27,28)29)6-5-11-31-25(36)18-7-8-18/h5-6,17-22,24,32-33H,2,4,7-15H2,1,3H3,(H2,30,35)(H,31,36)/b6-5+
InChIKeySDHVTFMWLBJFRS-AATRIKPKSA-N
MW513.65 g/mol
LogP2.49
Rot. Bonds11

About N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide

N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide (PubChem CID 178010575) has the molecular formula C26H42F3N5O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide
PubChem CID178010575
Molecular FormulaC26H42F3N5O2
Molecular Weight513.65 g/mol
Exact Mass513.33
IUPAC NameN-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide
SMILESC=C(C1NC(/C=C/CNC(=O)C2CC2)CC(C(C)NC2CCN(CC(N)=O)CC2)C1CC)C(F)(F)F
InChIInChI=1S/C26H42F3N5O2/c1-4-21-22(17(3)32-19-9-12-34(13-10-19)15-23(30)35)14-20(33-24(21)16(2)26(27,28)29)6-5-11-31-25(36)18-7-8-18/h5-6,17-22,24,32-33H,2,4,7-15H2,1,3H3,(H2,30,35)(H,31,36)/b6-5+
InChIKeySDHVTFMWLBJFRS-AATRIKPKSA-N
XLogP2.49
TPSA99.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide?
The IUPAC name of N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide (CID 178010575) is N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide is C=C(C1NC(/C=C/CNC(=O)C2CC2)CC(C(C)NC2CCN(CC(N)=O)CC2)C1CC)C(F)(F)F.
What is the InChIKey of N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide?
The InChIKey is SDHVTFMWLBJFRS-AATRIKPKSA-N. The full InChI is InChI=1S/C26H42F3N5O2/c1-4-21-22(17(3)32-19-9-12-34(13-10-19)15-23(30)35)14-20(33-24(21)16(2)26(27,28)29)6-5-11-31-25(36)18-7-8-18/h5-6,17-22,24,32-33H,2,4,7-15H2,1,3H3,(H2,30,35)(H,31,36)/b6-5+.
What are the key properties of N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide?
N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide has a molecular weight of 513.65 g/mol, XLogP of 2.49, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-[1-[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]ethyl]-5-ethyl-6-(3,3,3-trifluoroprop-1-en-2-yl)piperidin-2-yl]prop-2-enyl]cyclopropanecarboxamide is sourced from PubChem (CID 178010575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).