(2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

C13H18F3N3OS — CID 164638032

IUPAC(2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1ncc(CN(C)C(=O)[C@@H]2CCCN2CC(F)(F)F)s1
InChIInChI=1S/C13H18F3N3OS/c1-9-17-6-10(21-9)7-18(2)12(20)11-4-3-5-19(11)8-13(14,15)16/h6,11H,3-5,7-8H2,1-2H3/t11-/m0/s1
InChIKeyINCNOLWCGQKJPA-NSHDSACASA-N
MW321.37 g/mol
LogP2.44
Rot. Bonds4

About (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide

(2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (PubChem CID 164638032) has the molecular formula C13H18F3N3OS and a molecular weight of 321.37 g/mol. Its IUPAC name is (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
PubChem CID164638032
Molecular FormulaC13H18F3N3OS
Molecular Weight321.37 g/mol
Exact Mass321.11
IUPAC Name(2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
SMILESCc1ncc(CN(C)C(=O)[C@@H]2CCCN2CC(F)(F)F)s1
InChIInChI=1S/C13H18F3N3OS/c1-9-17-6-10(21-9)7-18(2)12(20)11-4-3-5-19(11)8-13(14,15)16/h6,11H,3-5,7-8H2,1-2H3/t11-/m0/s1
InChIKeyINCNOLWCGQKJPA-NSHDSACASA-N
XLogP2.44
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-N,N-dipropylacetamide
CID 52677539
(2S)-N-(2,2-difluoroethyl)-1-[(5-methyl-1,3-thiazol-2-yl)methyl]piperidine-2-carboxamide
CID 137991658
(2S)-N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 164628606
N-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 137984511
3-[4-[(2-Methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 75469563
N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958410
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]propanamide
CID 79805415
(3R)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97325633
(3S)-3-[4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-1-yl]-1-(2,2,2-trifluoroethyl)piperidin-2-one
CID 97325634
(3R)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
CID 99843520
(3S)-3-[methyl-[(2-methyl-1,3-thiazol-5-yl)methyl]amino]-1-(2,2,2-trifluoroethyl)pyrrolidine-2,5-dione
CID 99843521
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115587199

Frequently Asked Questions

What is the IUPAC name of (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide (CID 164638032) is (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is Cc1ncc(CN(C)C(=O)[C@@H]2CCCN2CC(F)(F)F)s1.
What is the InChIKey of (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
The InChIKey is INCNOLWCGQKJPA-NSHDSACASA-N. The full InChI is InChI=1S/C13H18F3N3OS/c1-9-17-6-10(21-9)7-18(2)12(20)11-4-3-5-19(11)8-13(14,15)16/h6,11H,3-5,7-8H2,1-2H3/t11-/m0/s1.
What are the key properties of (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide?
(2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide has a molecular weight of 321.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164638032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).