(2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide

C13H20F3N5O — CID 154768627

IUPAC(2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
SMILESCC[C@@H]1[C@@H](C(=O)NCC(n2cncn2)C(F)(F)F)CCN1C
InChIInChI=1S/C13H20F3N5O/c1-3-10-9(4-5-20(10)2)12(22)18-6-11(13(14,15)16)21-8-17-7-19-21/h7-11H,3-6H2,1-2H3,(H,18,22)/t9-,10+,11?/m0/s1
InChIKeyXHLWBSXBRZESSV-MTULOOOASA-N
MW319.33 g/mol
LogP1.23
Rot. Bonds5

About (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide

(2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide (PubChem CID 154768627) has the molecular formula C13H20F3N5O and a molecular weight of 319.33 g/mol. Its IUPAC name is (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
PubChem CID154768627
Molecular FormulaC13H20F3N5O
Molecular Weight319.33 g/mol
Exact Mass319.16
IUPAC Name(2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide
SMILESCC[C@@H]1[C@@H](C(=O)NCC(n2cncn2)C(F)(F)F)CCN1C
InChIInChI=1S/C13H20F3N5O/c1-3-10-9(4-5-20(10)2)12(22)18-6-11(13(14,15)16)21-8-17-7-19-21/h7-11H,3-6H2,1-2H3,(H,18,22)/t9-,10+,11?/m0/s1
InChIKeyXHLWBSXBRZESSV-MTULOOOASA-N
XLogP1.23
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-{(3S*,4R*)-4-isopropyl-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-pyrrolidinyl}-N,N-dimethylsulfamide
CID 72886744
(3S*,4R*)-4-isopropyl-N,N-dimethyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]pyrrolidin-3-amine
CID 72852643
(3R*,4S*)-4-propyl-1-[3-(1H-tetrazol-1-yl)propanoyl]-3-pyrrolidinamine
CID 72903142
1-[4-[(3R,4S)-3-(dimethylsulfamoylamino)-4-propan-2-ylpyrrolidin-1-yl]-4-oxobutyl]-1,2,4-triazole
CID 164640416
(2R,3R)-2-methyl-N-[3,3,3-trifluoro-2-(1H-1,2,4-triazol-1-yl)propyl]piperidine-3-carboxamide
CID 132363988
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1S,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 11716315
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 58845502
1-[(3S)-3-fluoropyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 70255389
1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1R,3S)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 71232264
1-(4-Fluoro-2-methylpyrrolidin-1-yl)-2-[[3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 78042938
1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[(1S,3R)-3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 153020165
1-[(2R,4S)-4-fluoro-2-methylpyrrolidin-1-yl]-2-[[3-(1,2,4-triazol-1-ylmethyl)cyclopentyl]amino]ethanone
CID 154548385

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide?
The IUPAC name of (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide (CID 154768627) is (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide is CC[C@@H]1[C@@H](C(=O)NCC(n2cncn2)C(F)(F)F)CCN1C.
What is the InChIKey of (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide?
The InChIKey is XHLWBSXBRZESSV-MTULOOOASA-N. The full InChI is InChI=1S/C13H20F3N5O/c1-3-10-9(4-5-20(10)2)12(22)18-6-11(13(14,15)16)21-8-17-7-19-21/h7-11H,3-6H2,1-2H3,(H,18,22)/t9-,10+,11?/m0/s1.
What are the key properties of (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide?
(2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide has a molecular weight of 319.33 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-ethyl-1-methyl-N-[3,3,3-trifluoro-2-(1,2,4-triazol-1-yl)propyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 154768627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).