(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

C30H33F3N4O3 — CID 44567721

IUPAC(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C30H33F3N4O3/c1-21(18-27-15-16-28(40-27)22(2)29(38)36(3)19-23-8-5-4-6-9-23)37-20-25(34-35-37)10-7-17-39-26-13-11-24(12-14-26)30(31,32)33/h4-6,8-9,11-14,20-22,27-28H,15-19H2,1-3H3/t21-,22-,27+,28-/m1/s1
InChIKeyMHJVZISOMSQPCE-BWLGUYNBSA-N
MW554.61 g/mol
LogP5.52
Rot. Bonds9

About (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide

(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (PubChem CID 44567721) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
PubChem CID44567721
Molecular FormulaC30H33F3N4O3
Molecular Weight554.61 g/mol
Exact Mass554.25
IUPAC Name(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2ccc(C(F)(F)F)cc2)nn1
InChIInChI=1S/C30H33F3N4O3/c1-21(18-27-15-16-28(40-27)22(2)29(38)36(3)19-23-8-5-4-6-9-23)37-20-25(34-35-37)10-7-17-39-26-13-11-24(12-14-26)30(31,32)33/h4-6,8-9,11-14,20-22,27-28H,15-19H2,1-3H3/t21-,22-,27+,28-/m1/s1
InChIKeyMHJVZISOMSQPCE-BWLGUYNBSA-N
XLogP5.52
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The IUPAC name of (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide (CID 44567721) is (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide.
What is the SMILES notation for (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The canonical SMILES for (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCOc2ccc(C(F)(F)F)cc2)nn1.
What is the InChIKey of (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
The InChIKey is MHJVZISOMSQPCE-BWLGUYNBSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-21(18-27-15-16-28(40-27)22(2)29(38)36(3)19-23-8-5-4-6-9-23)37-20-25(34-35-37)10-7-17-39-26-13-11-24(12-14-26)30(31,32)33/h4-6,8-9,11-14,20-22,27-28H,15-19H2,1-3H3/t21-,22-,27+,28-/m1/s1.
What are the key properties of (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide?
(2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide has a molecular weight of 554.61 g/mol, XLogP of 5.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-N-methyl-2-[(2R,5S)-5-[(2R)-2-[4-[3-[4-(trifluoromethyl)phenoxy]prop-1-ynyl]triazol-1-yl]propyl]oxolan-2-yl]propanamide is sourced from PubChem (CID 44567721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).