(2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide

C15H20F3N3O2 — CID 149381790

IUPAC(2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCN2C(=O)CCCCC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)6-2-1-5-12(22)21-9-3-4-11(21)13(23)20-14(10-19)7-8-14/h11H,1-9H2,(H,20,23)/t11-/m0/s1
InChIKeyYLUHOYXKZKGIMH-NSHDSACASA-N
MW331.34 g/mol
LogP2.27
Rot. Bonds6

About (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide

(2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide (PubChem CID 149381790) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide
PubChem CID149381790
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide
SMILESN#CC1(NC(=O)[C@@H]2CCCN2C(=O)CCCCC(F)(F)F)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)6-2-1-5-12(22)21-9-3-4-11(21)13(23)20-14(10-19)7-8-14/h11H,1-9H2,(H,20,23)/t11-/m0/s1
InChIKeyYLUHOYXKZKGIMH-NSHDSACASA-N
XLogP2.27
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(5-chloro-3-fluoro-2-pyridinyl)cyclopropanecarbonyl]-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 123729540
1-(7-aminoheptanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60953275
N-methyl-1-[4-(methylamino)butanoyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119736624
1-(5-chloropentanoyl)-N-methylpyrrolidine-2-carboxamide
CID 60949379
1-(4-phenoxybutanoyl)-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55600518
1-(5-chloropentanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 54875325
2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidine-1-carboxylic acid
CID 123428236
(2S)-1-(7-aminoheptanoyl)pyrrolidine-2-carboxylic acid
CID 78967695
N-(3-aminopropyl)-1-nonanoylpyrrolidine-2-carboxamide
CID 23503481
N-(2-oxopropyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 86587583
N-methyl-1-[1-[4-(methylamino)butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
CID 155261104
1-(3-aminopropanoyl)-N-cyclopropylpyrrolidine-2-carboxamide
CID 60939858

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide (CID 149381790) is (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide is N#CC1(NC(=O)[C@@H]2CCCN2C(=O)CCCCC(F)(F)F)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
The InChIKey is YLUHOYXKZKGIMH-NSHDSACASA-N. The full InChI is InChI=1S/C15H20F3N3O2/c16-15(17,18)6-2-1-5-12(22)21-9-3-4-11(21)13(23)20-14(10-19)7-8-14/h11H,1-9H2,(H,20,23)/t11-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide?
(2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide has a molecular weight of 331.34 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclopropyl)-1-(6,6,6-trifluorohexanoyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 149381790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).