but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate

C18H26F3N5O2 — CID 167047265

IUPACbut-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate
SMILES[H]/N=C(\OCCC=C)c1nccn1N(CC)C(=O)N[C@H](CC=C)CCC(F)(F)F
InChIInChI=1S/C18H26F3N5O2/c1-4-7-13-28-15(22)16-23-11-12-26(16)25(6-3)17(27)24-14(8-5-2)9-10-18(19,20)21/h4-5,11-12,14,22H,1-2,6-10,13H2,3H3,(H,24,27)/b22-15-/t14-/m1/s1
InChIKeyLENLSQGQIIOGME-HHSBIGSDSA-N
MW401.43 g/mol
LogP3.76
Rot. Bonds11

About but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate

but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate (PubChem CID 167047265) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate.

Molecular Properties

Compound Namebut-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate
PubChem CID167047265
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Namebut-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate
SMILES[H]/N=C(\OCCC=C)c1nccn1N(CC)C(=O)N[C@H](CC=C)CCC(F)(F)F
InChIInChI=1S/C18H26F3N5O2/c1-4-7-13-28-15(22)16-23-11-12-26(16)25(6-3)17(27)24-14(8-5-2)9-10-18(19,20)21/h4-5,11-12,14,22H,1-2,6-10,13H2,3H3,(H,24,27)/b22-15-/t14-/m1/s1
InChIKeyLENLSQGQIIOGME-HHSBIGSDSA-N
XLogP3.76
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate?
The IUPAC name of but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate (CID 167047265) is but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate.
What is the SMILES notation for but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate?
The canonical SMILES for but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate is [H]/N=C(\OCCC=C)c1nccn1N(CC)C(=O)N[C@H](CC=C)CCC(F)(F)F.
What is the InChIKey of but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate?
The InChIKey is LENLSQGQIIOGME-HHSBIGSDSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-4-7-13-28-15(22)16-23-11-12-26(16)25(6-3)17(27)24-14(8-5-2)9-10-18(19,20)21/h4-5,11-12,14,22H,1-2,6-10,13H2,3H3,(H,24,27)/b22-15-/t14-/m1/s1.
What are the key properties of but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate?
but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate has a molecular weight of 401.43 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl 1-[ethyl-[[(4S)-7,7,7-trifluorohept-1-en-4-yl]carbamoyl]amino]imidazole-2-carboximidate is sourced from PubChem (CID 167047265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).