2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

C29H36F3N5O4 — CID 140547357

IUPAC2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCNCC(=O)NC[C@@H](Cc1ccc(-c2cn(C)c(C(C)(C)O)n2)cc1)c1cc(O[C@H](C)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C29H36F3N5O4/c1-17(29(30,31)32)41-21-10-11-22(26(33)39)23(13-21)20(14-35-25(38)15-34-4)12-18-6-8-19(9-7-18)24-16-37(5)27(36-24)28(2,3)40/h6-11,13,16-17,20,34,40H,12,14-15H2,1-5H3,(H2,33,39)(H,35,38)/t17-,20-/m1/s1
InChIKeyLFLXGGMJUCBQKF-YLJYHZDGSA-N
MW575.63 g/mol
LogP3.40
Rot. Bonds12

About 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide

2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (PubChem CID 140547357) has the molecular formula C29H36F3N5O4 and a molecular weight of 575.63 g/mol. Its IUPAC name is 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.

Molecular Properties

Compound Name2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
PubChem CID140547357
Molecular FormulaC29H36F3N5O4
Molecular Weight575.63 g/mol
Exact Mass575.27
IUPAC Name2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide
SMILESCNCC(=O)NC[C@@H](Cc1ccc(-c2cn(C)c(C(C)(C)O)n2)cc1)c1cc(O[C@H](C)C(F)(F)F)ccc1C(N)=O
InChIInChI=1S/C29H36F3N5O4/c1-17(29(30,31)32)41-21-10-11-22(26(33)39)23(13-21)20(14-35-25(38)15-34-4)12-18-6-8-19(9-7-18)24-16-37(5)27(36-24)28(2,3)40/h6-11,13,16-17,20,34,40H,12,14-15H2,1-5H3,(H2,33,39)(H,35,38)/t17-,20-/m1/s1
InChIKeyLFLXGGMJUCBQKF-YLJYHZDGSA-N
XLogP3.40
TPSA131.50 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.63
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The IUPAC name of 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide (CID 140547357) is 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide.
What is the SMILES notation for 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The canonical SMILES for 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is CNCC(=O)NC[C@@H](Cc1ccc(-c2cn(C)c(C(C)(C)O)n2)cc1)c1cc(O[C@H](C)C(F)(F)F)ccc1C(N)=O.
What is the InChIKey of 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
The InChIKey is LFLXGGMJUCBQKF-YLJYHZDGSA-N. The full InChI is InChI=1S/C29H36F3N5O4/c1-17(29(30,31)32)41-21-10-11-22(26(33)39)23(13-21)20(14-35-25(38)15-34-4)12-18-6-8-19(9-7-18)24-16-37(5)27(36-24)28(2,3)40/h6-11,13,16-17,20,34,40H,12,14-15H2,1-5H3,(H2,33,39)(H,35,38)/t17-,20-/m1/s1.
What are the key properties of 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide?
2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide has a molecular weight of 575.63 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[4-[2-(2-hydroxypropan-2-yl)-1-methylimidazol-4-yl]phenyl]-3-[[2-(methylamino)acetyl]amino]propan-2-yl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzamide is sourced from PubChem (CID 140547357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).