4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

C21H26F6N4O — CID 3775273

IUPAC4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC=CCN(CC=C)CCN1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F6N4O/c1-3-5-29(6-4-2)7-8-30-9-11-31(12-10-30)19(32)28-18-14-16(20(22,23)24)13-17(15-18)21(25,26)27/h3-4,13-15H,1-2,5-12H2,(H,28,32)
InChIKeyQHZAXJSTSYQYKZ-UHFFFAOYSA-N
MW464.45 g/mol
LogP4.55
Rot. Bonds8

About 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide

4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (PubChem CID 3775273) has the molecular formula C21H26F6N4O and a molecular weight of 464.45 g/mol. Its IUPAC name is 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
PubChem CID3775273
Molecular FormulaC21H26F6N4O
Molecular Weight464.45 g/mol
Exact Mass464.20
IUPAC Name4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide
SMILESC=CCN(CC=C)CCN1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C21H26F6N4O/c1-3-5-29(6-4-2)7-8-30-9-11-31(12-10-30)19(32)28-18-14-16(20(22,23)24)13-17(15-18)21(25,26)27/h3-4,13-15H,1-2,5-12H2,(H,28,32)
InChIKeyQHZAXJSTSYQYKZ-UHFFFAOYSA-N
XLogP4.55
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide (CID 3775273) is 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is C=CCN(CC=C)CCN1CCN(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
The InChIKey is QHZAXJSTSYQYKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6N4O/c1-3-5-29(6-4-2)7-8-30-9-11-31(12-10-30)19(32)28-18-14-16(20(22,23)24)13-17(15-18)21(25,26)27/h3-4,13-15H,1-2,5-12H2,(H,28,32).
What are the key properties of 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide?
4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide has a molecular weight of 464.45 g/mol, XLogP of 4.55, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[bis(prop-2-enyl)amino]ethyl]-N-[3,5-bis(trifluoromethyl)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 3775273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).