2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide

C16H21F4N3O — CID 124757995

IUPAC2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(C)[C@H]1CCN(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F4N3O/c1-22(2)14-3-4-23(9-14)10-15(24)21-8-11-5-12(16(18,19)20)7-13(17)6-11/h5-7,14H,3-4,8-10H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyXKJQFQDHIMWYCN-AWEZNQCLSA-N
MW347.36 g/mol
LogP2.10
Rot. Bonds5

About 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide

2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 124757995) has the molecular formula C16H21F4N3O and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID124757995
Molecular FormulaC16H21F4N3O
Molecular Weight347.36 g/mol
Exact Mass347.16
IUPAC Name2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN(C)[C@H]1CCN(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H21F4N3O/c1-22(2)14-3-4-23(9-14)10-15(24)21-8-11-5-12(16(18,19)20)7-13(17)6-11/h5-7,14H,3-4,8-10H2,1-2H3,(H,21,24)/t14-/m0/s1
InChIKeyXKJQFQDHIMWYCN-AWEZNQCLSA-N
XLogP2.10
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 124757995) is 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide is CN(C)[C@H]1CCN(CC(=O)NCc2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XKJQFQDHIMWYCN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21F4N3O/c1-22(2)14-3-4-23(9-14)10-15(24)21-8-11-5-12(16(18,19)20)7-13(17)6-11/h5-7,14H,3-4,8-10H2,1-2H3,(H,21,24)/t14-/m0/s1.
What are the key properties of 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 347.36 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 124757995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).