(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C12H15F3N2O2 — CID 120963466

IUPAC(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)NCc2ccoc2)C1
InChIInChI=1S/C12H15F3N2O2/c1-17-5-9(10(6-17)12(13,14)15)11(18)16-4-8-2-3-19-7-8/h2-3,7,9-10H,4-6H2,1H3,(H,16,18)/t9-,10-/m1/s1
InChIKeyDZNBQGOIXUCFNQ-NXEZZACHSA-N
MW276.26 g/mol
LogP1.64
Rot. Bonds3

About (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963466) has the molecular formula C12H15F3N2O2 and a molecular weight of 276.26 g/mol. Its IUPAC name is (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963466
Molecular FormulaC12H15F3N2O2
Molecular Weight276.26 g/mol
Exact Mass276.11
IUPAC Name(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@@H](C(F)(F)F)[C@H](C(=O)NCc2ccoc2)C1
InChIInChI=1S/C12H15F3N2O2/c1-17-5-9(10(6-17)12(13,14)15)11(18)16-4-8-2-3-19-7-8/h2-3,7,9-10H,4-6H2,1H3,(H,16,18)/t9-,10-/m1/s1
InChIKeyDZNBQGOIXUCFNQ-NXEZZACHSA-N
XLogP1.64
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.26
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-N-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963403
(3S,4S)-N-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963469
2-(1,4-dimethylpiperazin-2-yl)-N-(furan-3-ylmethyl)acetamide
CID 91829648
3-fluoro-N-(furan-3-ylmethyl)cyclohexane-1-carboxamide
CID 126794158
tert-butyl N-(furan-3-ylmethyl)carbamate
CID 45091890
(4R)-3-(2,2-dimethylpropanoyl)-N-(furan-3-ylmethyl)-1,3-thiazolidine-4-carboxamide
CID 95274262
1-cyclohexyl-3-(furan-3-ylmethyl)urea
CID 47236948
(1R,2R,3R,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124780786
(1R,2S,3S,4R)-3-(furan-3-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98125121
cis-(1R,3S)-3-(furan-3-ylmethylcarbamoylamino)cyclopentane-1-carboxylic acid
CID 106320151
2-(cyclopentylamino)-N-(furan-3-ylmethyl)acetamide
CID 115746985
N-(furan-3-ylmethyl)-5-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55839182

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963466) is (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CN1C[C@@H](C(F)(F)F)[C@H](C(=O)NCc2ccoc2)C1.
What is the InChIKey of (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is DZNBQGOIXUCFNQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H15F3N2O2/c1-17-5-9(10(6-17)12(13,14)15)11(18)16-4-8-2-3-19-7-8/h2-3,7,9-10H,4-6H2,1H3,(H,16,18)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 276.26 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(furan-3-ylmethyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).