(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide

C14H19F3N4O2 — CID 163283357

IUPAC(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESC[C@]1(C(F)(F)F)CN[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(14(15,16)17)5-10(20-7-13)12(23)21-9(6-18)4-8-2-3-19-11(8)22/h8-10,20H,2-5,7H2,1H3,(H,19,22)(H,21,23)/t8-,9-,10-,13+/m0/s1
InChIKeyQHUSQCFFGKOIDD-AVWBDOJWSA-N
MW332.33 g/mol
LogP0.45
Rot. Bonds4

About (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide

(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide (PubChem CID 163283357) has the molecular formula C14H19F3N4O2 and a molecular weight of 332.33 g/mol. Its IUPAC name is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide
PubChem CID163283357
Molecular FormulaC14H19F3N4O2
Molecular Weight332.33 g/mol
Exact Mass332.15
IUPAC Name(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide
SMILESC[C@]1(C(F)(F)F)CN[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1
InChIInChI=1S/C14H19F3N4O2/c1-13(14(15,16)17)5-10(20-7-13)12(23)21-9(6-18)4-8-2-3-19-11(8)22/h8-10,20H,2-5,7H2,1H3,(H,19,22)(H,21,23)/t8-,9-,10-,13+/m0/s1
InChIKeyQHUSQCFFGKOIDD-AVWBDOJWSA-N
XLogP0.45
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 175928487
(2S)-N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-3,3-dimethyl-2-(methylamino)butanamide
CID 166975891
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
CID 164701736
(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 170167675
N-[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-2-formamidoacetamide
CID 167482163
N-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(trifluoromethoxy)butan-2-yl]-5-azaspiro[2.4]heptane-6-carboxamide
CID 171108458
(1S,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2R)-3,3-difluoro-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 170631565
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-3-[(2S)-2-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 164701816
[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 175458558
N-[(2S)-1-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]amino]-4,4-dimethyl-1-oxopentan-2-yl]cyclohexanecarboxamide
CID 162396392
[1-[(2S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 167065163
(8S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-7-[(2S)-3,3-dimethyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]butanoyl]-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 172547238

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide (CID 163283357) is (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide is C[C@]1(C(F)(F)F)CN[C@H](C(=O)N[C@H](C#N)C[C@@H]2CCNC2=O)C1.
What is the InChIKey of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
The InChIKey is QHUSQCFFGKOIDD-AVWBDOJWSA-N. The full InChI is InChI=1S/C14H19F3N4O2/c1-13(14(15,16)17)5-10(20-7-13)12(23)21-9(6-18)4-8-2-3-19-11(8)22/h8-10,20H,2-5,7H2,1H3,(H,19,22)(H,21,23)/t8-,9-,10-,13+/m0/s1.
What are the key properties of (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide?
(2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide has a molecular weight of 332.33 g/mol, XLogP of 0.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-methyl-4-(trifluoromethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 163283357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).