N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine

C39H25F3N4O2 — CID 140701112

IUPACN-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
SMILES[H]/N=C(/C=C(\N)c1cc(-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4oc5ccccc5c4c3)cc2)ccn1)C(F)(F)F
InChIInChI=1S/C39H25F3N4O2/c40-39(41,42)38(44)22-32(43)33-19-24(17-18-45-33)23-9-11-25(12-10-23)46(26-14-16-36-31(20-26)29-6-2-4-8-35(29)47-36)27-13-15-30-28-5-1-3-7-34(28)48-37(30)21-27/h1-22,44H,43H2/b32-22-,44-38-
InChIKeyVVTIKDZKPNAHQS-RLHSBOLASA-N
MW638.65 g/mol
LogP10.90
Rot. Bonds6

About N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine

N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine (PubChem CID 140701112) has the molecular formula C39H25F3N4O2 and a molecular weight of 638.65 g/mol. Its IUPAC name is N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
PubChem CID140701112
Molecular FormulaC39H25F3N4O2
Molecular Weight638.65 g/mol
Exact Mass638.19
IUPAC NameN-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine
SMILES[H]/N=C(/C=C(\N)c1cc(-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4oc5ccccc5c4c3)cc2)ccn1)C(F)(F)F
InChIInChI=1S/C39H25F3N4O2/c40-39(41,42)38(44)22-32(43)33-19-24(17-18-45-33)23-9-11-25(12-10-23)46(26-14-16-36-31(20-26)29-6-2-4-8-35(29)47-36)27-13-15-30-28-5-1-3-7-34(28)48-37(30)21-27/h1-22,44H,43H2/b32-22-,44-38-
InChIKeyVVTIKDZKPNAHQS-RLHSBOLASA-N
XLogP10.90
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.65
LogP ≤ 510.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine with MolForge

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Related Compounds

N-Dibenzofuran-3-yl-nicotinamide
CID 644729
N-dibenzo[b,d]furan-3-ylisonicotinamide
CID 2833465
N-dibenzofuran-3-yl-2-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]acetamide
CID 127028963
N-dibenzofuran-3-yl-2-[4-(2-methyl-4-pyridinyl)phenyl]acetamide
CID 127029526
N-[(1R)-1-deuterio-2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxo-1-pyridin-3-ylethyl]-N-dibenzofuran-3-yl-2-oxopropanamide
CID 168275248
(1)Benzofuro(3,2-g)pyrrolo(1,2-a)quinoxaline
CID 335655
(3-(1H-Pyrrol-1-yl)dibenzo(b,d)furan-2-yl)amine
CID 335813
US10081629, Example 48
CID 126511276
4-Phenyl(1)benzofuro(3,2-g)pyrrolo(1,2-a)quinoxaline
CID 335654
(1)Benzofuro(3,2-g)pyrrolo(1,2-a)quinoxalin-4(5H)-one
CID 335859
4-Methyl(1)benzofuro(3,2-g)pyrrolo(1,2-a)quinoxaline
CID 335656
3-[4-(Trifluoromethoxy)phenyl]-[1]benzofuro[3,2-c]pyridine
CID 122382965

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?
The IUPAC name of N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine (CID 140701112) is N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine.
What is the SMILES notation for N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?
The canonical SMILES for N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine is [H]/N=C(/C=C(\N)c1cc(-c2ccc(N(c3ccc4c(c3)oc3ccccc34)c3ccc4oc5ccccc5c4c3)cc2)ccn1)C(F)(F)F.
What is the InChIKey of N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?
The InChIKey is VVTIKDZKPNAHQS-RLHSBOLASA-N. The full InChI is InChI=1S/C39H25F3N4O2/c40-39(41,42)38(44)22-32(43)33-19-24(17-18-45-33)23-9-11-25(12-10-23)46(26-14-16-36-31(20-26)29-6-2-4-8-35(29)47-36)27-13-15-30-28-5-1-3-7-34(28)48-37(30)21-27/h1-22,44H,43H2/b32-22-,44-38-.
What are the key properties of N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine?
N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine has a molecular weight of 638.65 g/mol, XLogP of 10.90, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(Z)-1-amino-4,4,4-trifluoro-3-iminobut-1-enyl]-4-pyridinyl]phenyl]-N-dibenzofuran-2-yldibenzofuran-3-amine is sourced from PubChem (CID 140701112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).