(2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

C16H20F3N3O2 — CID 58989942

IUPAC(2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccnc(NC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)10-6-7-20-12(9-10)21-13(23)11-5-4-8-22(11)14(24)16(17,18)19/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,21,23)/t11-/m0/s1
InChIKeyHKLOYIKSUCJDIN-NSHDSACASA-N
MW343.35 g/mol
LogP2.87
Rot. Bonds2

About (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide

(2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (PubChem CID 58989942) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
PubChem CID58989942
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name(2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccnc(NC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H20F3N3O2/c1-15(2,3)10-6-7-20-12(9-10)21-13(23)11-5-4-8-22(11)14(24)16(17,18)19/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,21,23)/t11-/m0/s1
InChIKeyHKLOYIKSUCJDIN-NSHDSACASA-N
XLogP2.87
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865351
1-[(2R)-2-[[formyl(hydroxy)amino]methyl]hexanoyl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-2-carboxamide
CID 162540477
methyl 4-[[1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carbonyl]amino]benzoate
CID 110343966
1-(2,2-dimethylpropanoyl)-N-(5-ethyl-1H-pyrazol-3-yl)pyrrolidine-2-carboxamide
CID 115609289
N-(4-pyrrolidin-1-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343971
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
CID 71725570
N-cyclopentyl-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343831
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110867641
N-(2-methyl-6-propan-2-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343928
N-[3-[(5-methyl-1,2-oxazol-3-yl)amino]-3-oxopropyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110370397
N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110405940

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide (CID 58989942) is (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is CC(C)(C)c1ccnc(NC(=O)[C@@H]2CCCN2C(=O)C(F)(F)F)c1.
What is the InChIKey of (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
The InChIKey is HKLOYIKSUCJDIN-NSHDSACASA-N. The full InChI is InChI=1S/C16H20F3N3O2/c1-15(2,3)10-6-7-20-12(9-10)21-13(23)11-5-4-8-22(11)14(24)16(17,18)19/h6-7,9,11H,4-5,8H2,1-3H3,(H,20,21,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide?
(2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide has a molecular weight of 343.35 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-tert-butyl-2-pyridinyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58989942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).