4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide

C28H34F2N6 — CID 142484198

IUPAC4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide
SMILESC=CC/N=C(C)/N=C(/NC(=C)NCC=C)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H34F2N6/c1-5-15-31-21(3)33-28(34-22(4)32-16-6-2)36-19-17-35(18-20-36)27(23-7-11-25(29)12-8-23)24-9-13-26(30)14-10-24/h5-14,27,31H,1-3,15-20H2,4H3,(H,32,33,34)
InChIKeyPKIPOAHGFQVREI-UHFFFAOYSA-N
MW492.62 g/mol
LogP4.47
Rot. Bonds9

About 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide

4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide (PubChem CID 142484198) has the molecular formula C28H34F2N6 and a molecular weight of 492.62 g/mol. Its IUPAC name is 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide.

Molecular Properties

Compound Name4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide
PubChem CID142484198
Molecular FormulaC28H34F2N6
Molecular Weight492.62 g/mol
Exact Mass492.28
IUPAC Name4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide
SMILESC=CC/N=C(C)/N=C(/NC(=C)NCC=C)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H34F2N6/c1-5-15-31-21(3)33-28(34-22(4)32-16-6-2)36-19-17-35(18-20-36)27(23-7-11-25(29)12-8-23)24-9-13-26(30)14-10-24/h5-14,27,31H,1-3,15-20H2,4H3,(H,32,33,34)
InChIKeyPKIPOAHGFQVREI-UHFFFAOYSA-N
XLogP4.47
TPSA55.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

(4R,5S)-2-[(2-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11209712
(4R,5S)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11416652
(4R,5S)-2-[(2,3-difluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 11462177
(4R,5S)-2-[2-(3-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388772
(4R,5S)-2-[2-(4-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388773
(4R,5S)-2-[(3-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388973
(4R,5S)-2-[(4-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388975
(4R,5S)-2-[2-(3,4-difluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388990
(4R,5S)-2-[(3,4-difluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 44388991
(4S,5R)-4,5-bis(3-fluorophenyl)-N-[(3-fluorophenyl)methyl]imidazolidin-2-imine
CID 135458217
CID 44419894
CID 44419894
2-(4,5-dihydro-1H-imidazol-2-yl)-1-[(2-fluorophenyl)methyl]-4-methylpiperazine
CID 10564413

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide?
The IUPAC name of 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide (CID 142484198) is 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide.
What is the SMILES notation for 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide?
The canonical SMILES for 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide is C=CC/N=C(C)/N=C(/NC(=C)NCC=C)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide?
The InChIKey is PKIPOAHGFQVREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6/c1-5-15-31-21(3)33-28(34-22(4)32-16-6-2)36-19-17-35(18-20-36)27(23-7-11-25(29)12-8-23)24-9-13-26(30)14-10-24/h5-14,27,31H,1-3,15-20H2,4H3,(H,32,33,34).
What are the key properties of 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide?
4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide has a molecular weight of 492.62 g/mol, XLogP of 4.47, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-fluorophenyl)methyl]-N'-(C-methyl-N-prop-2-enylcarbonimidoyl)-N-[1-(prop-2-enylamino)ethenyl]piperazine-1-carboximidamide is sourced from PubChem (CID 142484198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).