N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide

C21H20F3N4O2+ — CID 162598346

IUPACN-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(N1CCNCC1)N(Cc1ccc(C2=[N+]=C(C(F)(F)F)O2)cc1)c1ccccc1
InChIInChI=1S/C21H20F3N4O2/c22-21(23,24)19-26-18(30-19)16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)20(29)27-12-10-25-11-13-27/h1-9,25H,10-14H2/q+1
InChIKeyPPYBASGLWJHJAR-UHFFFAOYSA-N
MW417.41 g/mol
LogP2.52
Rot. Bonds4

About N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide

N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide (PubChem CID 162598346) has the molecular formula C21H20F3N4O2+ and a molecular weight of 417.41 g/mol. Its IUPAC name is N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide
PubChem CID162598346
Molecular FormulaC21H20F3N4O2+
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC NameN-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide
SMILESO=C(N1CCNCC1)N(Cc1ccc(C2=[N+]=C(C(F)(F)F)O2)cc1)c1ccccc1
InChIInChI=1S/C21H20F3N4O2/c22-21(23,24)19-26-18(30-19)16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)20(29)27-12-10-25-11-13-27/h1-9,25H,10-14H2/q+1
InChIKeyPPYBASGLWJHJAR-UHFFFAOYSA-N
XLogP2.52
TPSA58.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide (CID 162598346) is N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide is O=C(N1CCNCC1)N(Cc1ccc(C2=[N+]=C(C(F)(F)F)O2)cc1)c1ccccc1.
What is the InChIKey of N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is PPYBASGLWJHJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N4O2/c22-21(23,24)19-26-18(30-19)16-8-6-15(7-9-16)14-28(17-4-2-1-3-5-17)20(29)27-12-10-25-11-13-27/h1-9,25H,10-14H2/q+1.
What are the key properties of N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide?
N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 417.41 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[[4-[4-(trifluoromethyl)-1-oxa-3-azoniacyclobuta-2,3-dien-2-yl]phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 162598346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).