3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide

C36H28F3N3O5 — CID 164618012

IUPAC3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide
SMILESNC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H28F3N3O5/c37-36(38,39)27-13-19-31(20-14-27)47-30-17-11-25(12-18-30)34(44)42-32(35(45)41-28-8-4-7-26(21-28)33(40)43)24-9-15-29(16-10-24)46-22-23-5-2-1-3-6-23/h1-21,32H,22H2,(H2,40,43)(H,41,45)(H,42,44)/t32-/m0/s1
InChIKeyRNJZSKJJNTVURL-YTTGMZPUSA-N
MW639.63 g/mol
LogP7.29
Rot. Bonds11

About 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide

3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide (PubChem CID 164618012) has the molecular formula C36H28F3N3O5 and a molecular weight of 639.63 g/mol. Its IUPAC name is 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide.

Molecular Properties

Compound Name3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide
PubChem CID164618012
Molecular FormulaC36H28F3N3O5
Molecular Weight639.63 g/mol
Exact Mass639.20
IUPAC Name3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide
SMILESNC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C36H28F3N3O5/c37-36(38,39)27-13-19-31(20-14-27)47-30-17-11-25(12-18-30)34(44)42-32(35(45)41-28-8-4-7-26(21-28)33(40)43)24-9-15-29(16-10-24)46-22-23-5-2-1-3-6-23/h1-21,32H,22H2,(H2,40,43)(H,41,45)(H,42,44)/t32-/m0/s1
InChIKeyRNJZSKJJNTVURL-YTTGMZPUSA-N
XLogP7.29
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.63
LogP ≤ 57.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide?
The IUPAC name of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide (CID 164618012) is 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide.
What is the SMILES notation for 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide?
The canonical SMILES for 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide is NC(=O)c1cccc(NC(=O)[C@@H](NC(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)c2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide?
The InChIKey is RNJZSKJJNTVURL-YTTGMZPUSA-N. The full InChI is InChI=1S/C36H28F3N3O5/c37-36(38,39)27-13-19-31(20-14-27)47-30-17-11-25(12-18-30)34(44)42-32(35(45)41-28-8-4-7-26(21-28)33(40)43)24-9-15-29(16-10-24)46-22-23-5-2-1-3-6-23/h1-21,32H,22H2,(H2,40,43)(H,41,45)(H,42,44)/t32-/m0/s1.
What are the key properties of 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide?
3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide has a molecular weight of 639.63 g/mol, XLogP of 7.29, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(4-phenylmethoxyphenyl)-2-[[4-[4-(trifluoromethyl)phenoxy]benzoyl]amino]acetyl]amino]benzamide is sourced from PubChem (CID 164618012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).