N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide

C18H29F3N4O3 — CID 58651071

IUPACN-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
SMILESCN(C)[C@H]1CCN(C(=O)N2CC[C@@H](N(C(=O)C(F)(F)F)C3CCOCC3)C2)C1
InChIInChI=1S/C18H29F3N4O3/c1-22(2)14-3-7-23(11-14)17(27)24-8-4-15(12-24)25(16(26)18(19,20)21)13-5-9-28-10-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyCQEPEMBQDFGEOR-LSDHHAIUSA-N
MW406.45 g/mol
LogP1.39
Rot. Bonds3

About N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide

N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide (PubChem CID 58651071) has the molecular formula C18H29F3N4O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
PubChem CID58651071
Molecular FormulaC18H29F3N4O3
Molecular Weight406.45 g/mol
Exact Mass406.22
IUPAC NameN-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide
SMILESCN(C)[C@H]1CCN(C(=O)N2CC[C@@H](N(C(=O)C(F)(F)F)C3CCOCC3)C2)C1
InChIInChI=1S/C18H29F3N4O3/c1-22(2)14-3-7-23(11-14)17(27)24-8-4-15(12-24)25(16(26)18(19,20)21)13-5-9-28-10-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1
InChIKeyCQEPEMBQDFGEOR-LSDHHAIUSA-N
XLogP1.39
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
The IUPAC name of N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide (CID 58651071) is N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide.
What is the SMILES notation for N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
The canonical SMILES for N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide is CN(C)[C@H]1CCN(C(=O)N2CC[C@@H](N(C(=O)C(F)(F)F)C3CCOCC3)C2)C1.
What is the InChIKey of N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
The InChIKey is CQEPEMBQDFGEOR-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H29F3N4O3/c1-22(2)14-3-7-23(11-14)17(27)24-8-4-15(12-24)25(16(26)18(19,20)21)13-5-9-28-10-6-13/h13-15H,3-12H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide?
N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide has a molecular weight of 406.45 g/mol, XLogP of 1.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[(3S)-3-(dimethylamino)pyrrolidine-1-carbonyl]pyrrolidin-3-yl]-2,2,2-trifluoro-N-(oxan-4-yl)acetamide is sourced from PubChem (CID 58651071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).