4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide

C25H23F3N2O3 — CID 162648966

IUPAC4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide
SMILESCc1ccc([C@@H](Oc2ccc(C(=O)Nc3ccccc3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O3/c1-16-8-10-18(11-9-16)22(17(2)29-24(32)25(26,27)28)33-21-14-12-19(13-15-21)23(31)30-20-6-4-3-5-7-20/h3-15,17,22H,1-2H3,(H,29,32)(H,30,31)/t17-,22-/m0/s1
InChIKeyBIYJPUDTEXGYDR-JTSKRJEESA-N
MW456.46 g/mol
LogP5.43
Rot. Bonds7

About 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide

4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide (PubChem CID 162648966) has the molecular formula C25H23F3N2O3 and a molecular weight of 456.46 g/mol. Its IUPAC name is 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide.

Molecular Properties

Compound Name4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide
PubChem CID162648966
Molecular FormulaC25H23F3N2O3
Molecular Weight456.46 g/mol
Exact Mass456.17
IUPAC Name4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide
SMILESCc1ccc([C@@H](Oc2ccc(C(=O)Nc3ccccc3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C25H23F3N2O3/c1-16-8-10-18(11-9-16)22(17(2)29-24(32)25(26,27)28)33-21-14-12-19(13-15-21)23(31)30-20-6-4-3-5-7-20/h3-15,17,22H,1-2H3,(H,29,32)(H,30,31)/t17-,22-/m0/s1
InChIKeyBIYJPUDTEXGYDR-JTSKRJEESA-N
XLogP5.43
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-propan-2-yloxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 806811
4-[(4-methylphenyl)carbamoylamino]-N-phenylbenzamide
CID 143832330
4-methyl-N-(3-propan-2-yloxyphenyl)benzamide
CID 2989293
4-methyl-N-[[(4-methylbenzoyl)amino]-(4-propan-2-yloxyphenyl)methyl]benzamide
CID 18839408
[4-[(4-methylphenyl)carbamoyl]phenyl] 2-(4-methylphenoxy)propanoate
CID 53265852
propan-2-yl 2-[4-[(4-methylphenyl)carbamoyl]phenoxy]propanoate
CID 4252995
4-[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl]oxy-N-(4-methylphenyl)benzamide
CID 7709738
N-[4-(4-methylphenoxy)phenyl]-4-(trifluoromethoxy)benzamide
CID 7925236
N-(4-methylphenyl)-4-(trifluoromethyl)benzamide
CID 599447
4-methyl-N-[4-[4-(propan-2-ylcarbamoylamino)phenoxy]phenyl]benzamide
CID 143491833
N-[(1S,2S)-1-[tert-butyl(diphenyl)silyl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 100993402
4-propan-2-yloxy-N-(3-propan-2-yloxyphenyl)benzamide
CID 17154760

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide?
The IUPAC name of 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide (CID 162648966) is 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide.
What is the SMILES notation for 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide?
The canonical SMILES for 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide is Cc1ccc([C@@H](Oc2ccc(C(=O)Nc3ccccc3)cc2)[C@H](C)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide?
The InChIKey is BIYJPUDTEXGYDR-JTSKRJEESA-N. The full InChI is InChI=1S/C25H23F3N2O3/c1-16-8-10-18(11-9-16)22(17(2)29-24(32)25(26,27)28)33-21-14-12-19(13-15-21)23(31)30-20-6-4-3-5-7-20/h3-15,17,22H,1-2H3,(H,29,32)(H,30,31)/t17-,22-/m0/s1.
What are the key properties of 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide?
4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide has a molecular weight of 456.46 g/mol, XLogP of 5.43, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-1-(4-methylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propoxy]-N-phenylbenzamide is sourced from PubChem (CID 162648966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).