4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide

C36H38F3N3O6 — CID 68993646

IUPAC4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESC[C@H](Cc1cccc(CC(=O)NCC(c2ccc(OC(F)(F)F)cc2)c2ccc(C(N)=O)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C36H38F3N3O6/c1-22(41-20-33(45)28-11-14-32(44)29(18-28)21-43)15-23-3-2-4-24(16-23)17-34(46)42-19-31(25-5-7-27(8-6-25)35(40)47)26-9-12-30(13-10-26)48-36(37,38)39/h2-14,16,18,22,31,33,41,43-45H,15,17,19-21H2,1H3,(H2,40,47)(H,42,46)/t22-,31?,33+/m1/s1
InChIKeyHHBUAMPBCJSSMT-OXRFBISASA-N
MW665.71 g/mol
LogP4.63
Rot. Bonds15

About 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide

4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide (PubChem CID 68993646) has the molecular formula C36H38F3N3O6 and a molecular weight of 665.71 g/mol. Its IUPAC name is 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
PubChem CID68993646
Molecular FormulaC36H38F3N3O6
Molecular Weight665.71 g/mol
Exact Mass665.27
IUPAC Name4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
SMILESC[C@H](Cc1cccc(CC(=O)NCC(c2ccc(OC(F)(F)F)cc2)c2ccc(C(N)=O)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C36H38F3N3O6/c1-22(41-20-33(45)28-11-14-32(44)29(18-28)21-43)15-23-3-2-4-24(16-23)17-34(46)42-19-31(25-5-7-27(8-6-25)35(40)47)26-9-12-30(13-10-26)48-36(37,38)39/h2-14,16,18,22,31,33,41,43-45H,15,17,19-21H2,1H3,(H2,40,47)(H,42,46)/t22-,31?,33+/m1/s1
InChIKeyHHBUAMPBCJSSMT-OXRFBISASA-N
XLogP4.63
TPSA154.14 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.71
LogP ≤ 54.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?
The IUPAC name of 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide (CID 68993646) is 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide.
What is the SMILES notation for 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?
The canonical SMILES for 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide is C[C@H](Cc1cccc(CC(=O)NCC(c2ccc(OC(F)(F)F)cc2)c2ccc(C(N)=O)cc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?
The InChIKey is HHBUAMPBCJSSMT-OXRFBISASA-N. The full InChI is InChI=1S/C36H38F3N3O6/c1-22(41-20-33(45)28-11-14-32(44)29(18-28)21-43)15-23-3-2-4-24(16-23)17-34(46)42-19-31(25-5-7-27(8-6-25)35(40)47)26-9-12-30(13-10-26)48-36(37,38)39/h2-14,16,18,22,31,33,41,43-45H,15,17,19-21H2,1H3,(H2,40,47)(H,42,46)/t22-,31?,33+/m1/s1.
What are the key properties of 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide?
4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide has a molecular weight of 665.71 g/mol, XLogP of 4.63, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]-1-[4-(trifluoromethoxy)phenyl]ethyl]benzamide is sourced from PubChem (CID 68993646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).