N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid

C27H25F4N5O6S — CID 10211278

IUPACN-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2cccc(F)c2C#N)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN5O4S.C2HF3O2/c1-31(36(2,34)35)23(14-16-5-3-6-18(13-16)24(28)30-33)25(32)29-19-11-9-17(10-12-19)20-7-4-8-22(26)21(20)15-27;3-2(4,5)1(6)7/h3-13,23,33H,14H2,1-2H3,(H2,28,30)(H,29,32);(H,6,7)
InChIKeyYDAFYITYTWOJJX-UHFFFAOYSA-N
MW623.59 g/mol
LogP3.53
Rot. Bonds8

About N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid

N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 10211278) has the molecular formula C27H25F4N5O6S and a molecular weight of 623.59 g/mol. Its IUPAC name is N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid
PubChem CID10211278
Molecular FormulaC27H25F4N5O6S
Molecular Weight623.59 g/mol
Exact Mass623.15
IUPAC NameN-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid
SMILESCN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2cccc(F)c2C#N)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN5O4S.C2HF3O2/c1-31(36(2,34)35)23(14-16-5-3-6-18(13-16)24(28)30-33)25(32)29-19-11-9-17(10-12-19)20-7-4-8-22(26)21(20)15-27;3-2(4,5)1(6)7/h3-13,23,33H,14H2,1-2H3,(H2,28,30)(H,29,32);(H,6,7)
InChIKeyYDAFYITYTWOJJX-UHFFFAOYSA-N
XLogP3.53
TPSA186.18 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.59
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-chloro-2-cyanophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide
CID 10233106
3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]-N-[4-(2-sulfamoylphenyl)phenyl]propanamide
CID 10211756
2-[3-(N'-hydroxycarbamimidoyl)anilino]-2-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]propanamide;2,2,2-trifluoroacetic acid
CID 173237958
1-[N-benzyl-3-(N'-hydroxycarbamimidoyl)anilino]-3-[4-(2-methylsulfonylphenyl)phenyl]urea
CID 91595301
(2S)-2-[4-(2-cyanophenyl)anilino]-3-(3-methanehydrazonoylphenyl)-N,N-bis(methylsulfonyl)propanamide;2,2,2-trifluoroacetic acid
CID 159137740
N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)-N-[4-(2-sulfamoylphenyl)phenyl]oxamide
CID 91401190
N-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-N'-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N'-(2-methylpropyl)oxamide
CID 90959665
(2R)-2-amino-3-[3-(N'-hydroxycarbamimidoyl)phenyl]propanoic acid
CID 173140434
(2R)-2-amino-3-(3-bromophenyl)-N-[4-(5-methyl-1H-pyrazol-4-yl)phenyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 117075904
3-[[ethylsulfonyl(methyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 55142319
(3S)-3-[3-(N'-hydroxycarbamimidoyl)anilino]-4-methyl-N-[4-(2-methylsulfonylphenyl)phenyl]hexanamide
CID 150604958
3-[[(2S)-butan-2-yl]amino]-N'-hydroxybenzenecarboximidamide;[4-(2-sulfamoylphenyl)phenyl]carbamic acid
CID 173252952

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid (CID 10211278) is N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid is CN(C(Cc1cccc(/C(N)=N/O)c1)C(=O)Nc1ccc(-c2cccc(F)c2C#N)cc1)S(C)(=O)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is YDAFYITYTWOJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S.C2HF3O2/c1-31(36(2,34)35)23(14-16-5-3-6-18(13-16)24(28)30-33)25(32)29-19-11-9-17(10-12-19)20-7-4-8-22(26)21(20)15-27;3-2(4,5)1(6)7/h3-13,23,33H,14H2,1-2H3,(H2,28,30)(H,29,32);(H,6,7).
What are the key properties of N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid?
N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 623.59 g/mol, XLogP of 3.53, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-cyano-3-fluorophenyl)phenyl]-3-[3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-[methyl(methylsulfonyl)amino]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10211278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).