N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide

C26H19F5N4O3 — CID 163361330

IUPACN-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide
SMILESCC#Cc1cc(C(=O)Nc2ccc(F)c(C(=O)N=C(N)N)c2)c(Oc2ccc(F)cc2C)cc1C(F)(F)F
InChIInChI=1S/C26H19F5N4O3/c1-3-4-14-10-18(24(37)34-16-6-7-20(28)17(11-16)23(36)35-25(32)33)22(12-19(14)26(29,30)31)38-21-8-5-15(27)9-13(21)2/h5-12H,1-2H3,(H,34,37)(H4,32,33,35,36)
InChIKeyVRWXFTUKRPGAOM-UHFFFAOYSA-N
MW530.45 g/mol
LogP5.12
Rot. Bonds5

About N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide

N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide (PubChem CID 163361330) has the molecular formula C26H19F5N4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide
PubChem CID163361330
Molecular FormulaC26H19F5N4O3
Molecular Weight530.45 g/mol
Exact Mass530.14
IUPAC NameN-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide
SMILESCC#Cc1cc(C(=O)Nc2ccc(F)c(C(=O)N=C(N)N)c2)c(Oc2ccc(F)cc2C)cc1C(F)(F)F
InChIInChI=1S/C26H19F5N4O3/c1-3-4-14-10-18(24(37)34-16-6-7-20(28)17(11-16)23(36)35-25(32)33)22(12-19(14)26(29,30)31)38-21-8-5-15(27)9-13(21)2/h5-12H,1-2H3,(H,34,37)(H4,32,33,35,36)
InChIKeyVRWXFTUKRPGAOM-UHFFFAOYSA-N
XLogP5.12
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.45
LogP ≤ 55.12
H-Bond Donors ≤ 53
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[[5-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]-2-fluorobenzoate
CID 163361451
2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]benzoic acid
CID 162720938
methyl 2-fluoro-5-[[2-(4-fluoro-2-methylphenoxy)-4-(trifluoromethyl)benzoyl]amino]benzoate
CID 163361420
N-[3-[(diaminomethylideneamino)oxymethyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 163361418
N-[3-[(2-amino-2-oxoethyl)amino]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 175359852
N-[3-(4-amino-4-oxobutan-2-yl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720897
2,5-difluoro-N-[4-methyl-3-(trifluoromethyl)phenyl]benzamide
CID 24573056
2-(4-fluoro-2-methylphenoxy)-N-(4-fluoro-3-nitrophenyl)-4-(trifluoromethyl)benzamide
CID 163361391
N-[3-(2-amino-1-fluoroethyl)-4-fluorophenyl]-4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 162720858
N-[3-[[(2-amino-2-oxoethyl)amino]methyl]-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 167111960
ethyl 3-[5-[[4-cyclopropyl-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzoyl]amino]-2-fluorophenyl]propanoate
CID 163361474
4-cyclopropyl-N-[4-fluoro-3-[6-(hydroxymethyl)oxan-3-yl]oxyphenyl]-2-(4-fluoro-2-methylphenoxy)-5-(trifluoromethyl)benzamide
CID 170204136

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide (CID 163361330) is N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide is CC#Cc1cc(C(=O)Nc2ccc(F)c(C(=O)N=C(N)N)c2)c(Oc2ccc(F)cc2C)cc1C(F)(F)F.
What is the InChIKey of N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide?
The InChIKey is VRWXFTUKRPGAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F5N4O3/c1-3-4-14-10-18(24(37)34-16-6-7-20(28)17(11-16)23(36)35-25(32)33)22(12-19(14)26(29,30)31)38-21-8-5-15(27)9-13(21)2/h5-12H,1-2H3,(H,34,37)(H4,32,33,35,36).
What are the key properties of N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide?
N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide has a molecular weight of 530.45 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylidenecarbamoyl)-4-fluorophenyl]-2-(4-fluoro-2-methylphenoxy)-5-prop-1-ynyl-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 163361330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).