N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

C23H27F4N5O3 — CID 118376444

IUPACN-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCNC(CC(N=O)c1ccc(O)cc1F)N/C(=N/CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F4N5O3/c1-13(2)12-29-22(31-21(34)14-4-6-15(7-5-14)23(25,26)27)30-20(28-3)11-19(32-35)17-9-8-16(33)10-18(17)24/h4-10,13,19-20,28,33H,11-12H2,1-3H3,(H2,29,30,31,34)
InChIKeySMNHDIQKKCBCCP-UHFFFAOYSA-N
MW497.49 g/mol
LogP4.32
Rot. Bonds9

About N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide

N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (PubChem CID 118376444) has the molecular formula C23H27F4N5O3 and a molecular weight of 497.49 g/mol. Its IUPAC name is N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
PubChem CID118376444
Molecular FormulaC23H27F4N5O3
Molecular Weight497.49 g/mol
Exact Mass497.21
IUPAC NameN-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
SMILESCNC(CC(N=O)c1ccc(O)cc1F)N/C(=N/CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H27F4N5O3/c1-13(2)12-29-22(31-21(34)14-4-6-15(7-5-14)23(25,26)27)30-20(28-3)11-19(32-35)17-9-8-16(33)10-18(17)24/h4-10,13,19-20,28,33H,11-12H2,1-3H3,(H2,29,30,31,34)
InChIKeySMNHDIQKKCBCCP-UHFFFAOYSA-N
XLogP4.32
TPSA115.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.49
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[N-[3-(4-chlorophenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 118376335
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide
CID 129294217
N-[N'-(2-methylpropyl)-N-(5-methylpyrazolidin-3-yl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118376196
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
N-[N-[1,3-diamino-3-(3-fluoro-4-methoxyphenyl)propyl]-N'-(2,2-dimethylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 126625872
N-(2-fluoro-4-hydroxyphenyl)-4-(trifluoromethyl)benzamide
CID 64793492
N-[N-[[ethyl(propyl)amino]-[3-fluoro-2-(methylamino)phenyl]methyl]-N'-(2-methylpropyl)carbamimidoyl]-3,4-difluorobenzamide
CID 123620973
N-[2-(2-methylpropylamino)-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86976279
N-[2-[2-(methylamino)propylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 120833138
N-[2-[[(butan-2-ylamino)-(ethylamino)methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 110944024
N-[2-[[ethylamino-[1-[3-(trifluoromethyl)phenyl]ethylamino]methylidene]amino]ethyl]-4-hydroxybenzamide;hydroiodide
CID 111324079

Frequently Asked Questions

What is the IUPAC name of N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide (CID 118376444) is N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is CNC(CC(N=O)c1ccc(O)cc1F)N/C(=N/CC(C)C)NC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
The InChIKey is SMNHDIQKKCBCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F4N5O3/c1-13(2)12-29-22(31-21(34)14-4-6-15(7-5-14)23(25,26)27)30-20(28-3)11-19(32-35)17-9-8-16(33)10-18(17)24/h4-10,13,19-20,28,33H,11-12H2,1-3H3,(H2,29,30,31,34).
What are the key properties of N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide?
N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide has a molecular weight of 497.49 g/mol, XLogP of 4.32, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 118376444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).