N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide

C23H30F4N4O3 — CID 129294217

IUPACN-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide
SMILESCOC[C@H](C)NC(NC(=O)c1ccc(C(F)(F)F)cc1)NC(C)CC(N)c1ccc(O)cc1F
InChIInChI=1S/C23H30F4N4O3/c1-13(10-20(28)18-9-8-17(32)11-19(18)24)29-22(30-14(2)12-34-3)31-21(33)15-4-6-16(7-5-15)23(25,26)27/h4-9,11,13-14,20,22,29-30,32H,10,12,28H2,1-3H3,(H,31,33)/t13?,14-,20?,22?/m0/s1
InChIKeyYLQYIIJHUVXXQT-VRVPENRRSA-N
MW486.51 g/mol
LogP3.26
Rot. Bonds11

About N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide

N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide (PubChem CID 129294217) has the molecular formula C23H30F4N4O3 and a molecular weight of 486.51 g/mol. Its IUPAC name is N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide
PubChem CID129294217
Molecular FormulaC23H30F4N4O3
Molecular Weight486.51 g/mol
Exact Mass486.23
IUPAC NameN-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide
SMILESCOC[C@H](C)NC(NC(=O)c1ccc(C(F)(F)F)cc1)NC(C)CC(N)c1ccc(O)cc1F
InChIInChI=1S/C23H30F4N4O3/c1-13(10-20(28)18-9-8-17(32)11-19(18)24)29-22(30-14(2)12-34-3)31-21(33)15-4-6-16(7-5-15)23(25,26)27/h4-9,11,13-14,20,22,29-30,32H,10,12,28H2,1-3H3,(H,31,33)/t13?,14-,20?,22?/m0/s1
InChIKeyYLQYIIJHUVXXQT-VRVPENRRSA-N
XLogP3.26
TPSA108.64 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 53.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

4-(1-amino-2-methoxyethyl)-3-fluorophenol
CID 55273323
1-N,4-N-bis[(2R)-1-methoxypropan-2-yl]benzene-1,4-dicarboxamide
CID 25476067
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
(1S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171226937
(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylbutan-1-amine
CID 171207363
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-[N-[3-(2-fluoro-4-hydroxyphenyl)-1-(methylamino)-3-nitrosopropyl]-N'-(2-methylpropyl)carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 118376444
4-fluoro-N-(1-methoxypropan-2-yl)-3-sulfanylbenzamide
CID 107020016
N-[N-[5-(2-fluoro-4-hydroxyphenyl)-1H-pyrazol-3-yl]-N'-[(2S)-1-methoxypropan-2-yl]carbamimidoyl]-4-(trifluoromethyl)benzamide
CID 137092956
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385
N-(2-fluoro-4-hydroxyphenyl)-4-(trifluoromethyl)benzamide
CID 64793492
ethyl (3R)-3-amino-3-[2-fluoro-4-(trifluoromethyl)phenyl]propanoate
CID 171207391

Frequently Asked Questions

What is the IUPAC name of N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide (CID 129294217) is N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide is COC[C@H](C)NC(NC(=O)c1ccc(C(F)(F)F)cc1)NC(C)CC(N)c1ccc(O)cc1F.
What is the InChIKey of N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide?
The InChIKey is YLQYIIJHUVXXQT-VRVPENRRSA-N. The full InChI is InChI=1S/C23H30F4N4O3/c1-13(10-20(28)18-9-8-17(32)11-19(18)24)29-22(30-14(2)12-34-3)31-21(33)15-4-6-16(7-5-15)23(25,26)27/h4-9,11,13-14,20,22,29-30,32H,10,12,28H2,1-3H3,(H,31,33)/t13?,14-,20?,22?/m0/s1.
What are the key properties of N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide?
N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide has a molecular weight of 486.51 g/mol, XLogP of 3.26, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[4-amino-4-(2-fluoro-4-hydroxyphenyl)butan-2-yl]amino]-[[(2S)-1-methoxypropan-2-yl]amino]methyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 129294217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).