(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C16H20F4N2O2 — CID 120963469

IUPAC(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOCc1cc(CNC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)ccc1F
InChIInChI=1S/C16H20F4N2O2/c1-22-7-12(13(8-22)16(18,19)20)15(23)21-6-10-3-4-14(17)11(5-10)9-24-2/h3-5,12-13H,6-9H2,1-2H3,(H,21,23)/t12-,13-/m1/s1
InChIKeyQWKUSAJJSBJMFX-CHWSQXEVSA-N
MW348.34 g/mol
LogP2.33
Rot. Bonds5

About (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963469) has the molecular formula C16H20F4N2O2 and a molecular weight of 348.34 g/mol. Its IUPAC name is (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963469
Molecular FormulaC16H20F4N2O2
Molecular Weight348.34 g/mol
Exact Mass348.15
IUPAC Name(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOCc1cc(CNC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)ccc1F
InChIInChI=1S/C16H20F4N2O2/c1-22-7-12(13(8-22)16(18,19)20)15(23)21-6-10-3-4-14(17)11(5-10)9-24-2/h3-5,12-13H,6-9H2,1-2H3,(H,21,23)/t12-,13-/m1/s1
InChIKeyQWKUSAJJSBJMFX-CHWSQXEVSA-N
XLogP2.33
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963466
1-(cyclopropylmethyl)-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]urea
CID 122134358
(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963403
(3S,4S)-N-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120941768
3-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]cyclohexane-1-carboxamide
CID 119777508
N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 119777512
(2R,3S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylmorpholine-3-carboxamide
CID 120931537
4-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]butanamide
CID 119320083
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[(1-hydroxycycloheptyl)methyl]urea
CID 111426880
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111780253
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-methylbutanamide;hydrochloride
CID 119320080
(2S)-2-amino-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-4-methylpentanamide
CID 119777546

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963469) is (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is COCc1cc(CNC(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)ccc1F.
What is the InChIKey of (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is QWKUSAJJSBJMFX-CHWSQXEVSA-N. The full InChI is InChI=1S/C16H20F4N2O2/c1-22-7-12(13(8-22)16(18,19)20)15(23)21-6-10-3-4-14(17)11(5-10)9-24-2/h3-5,12-13H,6-9H2,1-2H3,(H,21,23)/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 348.34 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).