5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide

C39H33ClF3N3O4 — CID 162654022

IUPAC5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C39H33ClF3N3O4/c40-30-18-21-35(50-25-28-14-8-3-9-15-28)32(24-30)36(47)45-34(23-27-12-6-2-7-13-27)38(49)46-33(22-26-10-4-1-5-11-26)37(48)44-31-19-16-29(17-20-31)39(41,42)43/h1-21,24,33-34H,22-23,25H2,(H,44,48)(H,45,47)(H,46,49)/t33-,34-/m0/s1
InChIKeyVTCCJHOHOFYGQE-HEVIKAOCSA-N
MW700.16 g/mol
LogP7.65
Rot. Bonds13

About 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide

5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide (PubChem CID 162654022) has the molecular formula C39H33ClF3N3O4 and a molecular weight of 700.16 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide
PubChem CID162654022
Molecular FormulaC39H33ClF3N3O4
Molecular Weight700.16 g/mol
Exact Mass699.21
IUPAC Name5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C39H33ClF3N3O4/c40-30-18-21-35(50-25-28-14-8-3-9-15-28)32(24-30)36(47)45-34(23-27-12-6-2-7-13-27)38(49)46-33(22-26-10-4-1-5-11-26)37(48)44-31-19-16-29(17-20-31)39(41,42)43/h1-21,24,33-34H,22-23,25H2,(H,44,48)(H,45,47)(H,46,49)/t33-,34-/m0/s1
InChIKeyVTCCJHOHOFYGQE-HEVIKAOCSA-N
XLogP7.65
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.16
LogP ≤ 57.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
The IUPAC name of 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide (CID 162654022) is 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide is O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
The InChIKey is VTCCJHOHOFYGQE-HEVIKAOCSA-N. The full InChI is InChI=1S/C39H33ClF3N3O4/c40-30-18-21-35(50-25-28-14-8-3-9-15-28)32(24-30)36(47)45-34(23-27-12-6-2-7-13-27)38(49)46-33(22-26-10-4-1-5-11-26)37(48)44-31-19-16-29(17-20-31)39(41,42)43/h1-21,24,33-34H,22-23,25H2,(H,44,48)(H,45,47)(H,46,49)/t33-,34-/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide?
5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide has a molecular weight of 700.16 g/mol, XLogP of 7.65, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[4-(trifluoromethyl)anilino]propan-2-yl]amino]-3-phenylpropan-2-yl]-2-phenylmethoxybenzamide is sourced from PubChem (CID 162654022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).