(3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide

C17H23F3N4O3 — CID 91910978

IUPAC(3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](CN(C)C)[C@H](NC(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C17H23F3N4O3/c1-21-16(26)24-9-11(8-23(2)3)13(10-24)22-15(25)12-6-4-5-7-14(12)27-17(18,19)20/h4-7,11,13H,8-10H2,1-3H3,(H,21,26)(H,22,25)/t11-,13-/m1/s1
InChIKeyCZELQTRIEDTMCQ-DGCLKSJQSA-N
MW388.39 g/mol
LogP1.52
Rot. Bonds5

About (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide

(3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide (PubChem CID 91910978) has the molecular formula C17H23F3N4O3 and a molecular weight of 388.39 g/mol. Its IUPAC name is (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide
PubChem CID91910978
Molecular FormulaC17H23F3N4O3
Molecular Weight388.39 g/mol
Exact Mass388.17
IUPAC Name(3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide
SMILESCNC(=O)N1C[C@@H](CN(C)C)[C@H](NC(=O)c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C17H23F3N4O3/c1-21-16(26)24-9-11(8-23(2)3)13(10-24)22-15(25)12-6-4-5-7-14(12)27-17(18,19)20/h4-7,11,13H,8-10H2,1-3H3,(H,21,26)(H,22,25)/t11-,13-/m1/s1
InChIKeyCZELQTRIEDTMCQ-DGCLKSJQSA-N
XLogP1.52
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide (CID 91910978) is (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide is CNC(=O)N1C[C@@H](CN(C)C)[C@H](NC(=O)c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide?
The InChIKey is CZELQTRIEDTMCQ-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H23F3N4O3/c1-21-16(26)24-9-11(8-23(2)3)13(10-24)22-15(25)12-6-4-5-7-14(12)27-17(18,19)20/h4-7,11,13H,8-10H2,1-3H3,(H,21,26)(H,22,25)/t11-,13-/m1/s1.
What are the key properties of (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide?
(3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(dimethylamino)methyl]-N-methyl-4-[[2-(trifluoromethoxy)benzoyl]amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 91910978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).