(E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide

C19H17F5N6O2 — CID 162588324

IUPAC(E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide
SMILES[H]/N=C(C(N)=O)/C(=C\N)NCc1cc(F)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C19H17F5N6O2/c20-11-3-9(8-28-15(7-25)16(26)17(27)31)4-12(6-11)29-18(32)30-14-2-1-10(5-13(14)21)19(22,23)24/h1-7,26,28H,8,25H2,(H2,27,31)(H2,29,30,32)/b15-7+,26-16-
InChIKeyAIWZIGICBHBGCO-FMCKIMGTSA-N
MW456.38 g/mol
LogP3.02
Rot. Bonds7

About (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide

(E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide (PubChem CID 162588324) has the molecular formula C19H17F5N6O2 and a molecular weight of 456.38 g/mol. Its IUPAC name is (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide.

Molecular Properties

Compound Name(E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide
PubChem CID162588324
Molecular FormulaC19H17F5N6O2
Molecular Weight456.38 g/mol
Exact Mass456.13
IUPAC Name(E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide
SMILES[H]/N=C(C(N)=O)/C(=C\N)NCc1cc(F)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C19H17F5N6O2/c20-11-3-9(8-28-15(7-25)16(26)17(27)31)4-12(6-11)29-18(32)30-14-2-1-10(5-13(14)21)19(22,23)24/h1-7,26,28H,8,25H2,(H2,27,31)(H2,29,30,32)/b15-7+,26-16-
InChIKeyAIWZIGICBHBGCO-FMCKIMGTSA-N
XLogP3.02
TPSA146.12 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.38
LogP ≤ 53.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]ethyl]-1H-pyrazole-5-carboxamide
CID 159301840
1-(2,4-difluorophenyl)-3-(3,5-difluorophenyl)urea
CID 46859669
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 17265299
1-(3-amino-5-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 107334345
1-(2,5-difluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 98000610
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(2-methoxy-5-methylphenyl)urea
CID 3312760
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
1-(3-fluoro-4-hydroxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 69011236
1-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[2-(trifluoromethoxy)phenyl]urea
CID 3728140
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
5-fluoro-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzoic acid
CID 57011310
(Z)-3-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]prop-2-enamide
CID 78427114

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide?
The IUPAC name of (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide (CID 162588324) is (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide.
What is the SMILES notation for (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide?
The canonical SMILES for (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide is [H]/N=C(C(N)=O)/C(=C\N)NCc1cc(F)cc(NC(=O)Nc2ccc(C(F)(F)F)cc2F)c1.
What is the InChIKey of (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide?
The InChIKey is AIWZIGICBHBGCO-FMCKIMGTSA-N. The full InChI is InChI=1S/C19H17F5N6O2/c20-11-3-9(8-28-15(7-25)16(26)17(27)31)4-12(6-11)29-18(32)30-14-2-1-10(5-13(14)21)19(22,23)24/h1-7,26,28H,8,25H2,(H2,27,31)(H2,29,30,32)/b15-7+,26-16-.
What are the key properties of (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide?
(E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide has a molecular weight of 456.38 g/mol, XLogP of 3.02, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-3-[[3-fluoro-5-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]methylamino]-2-iminobut-3-enamide is sourced from PubChem (CID 162588324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).